554-14-3

2-甲基噻吩(554-14-3)質(zhì)譜(MS)

產(chǎn)品名稱:2-甲基噻吩

CAS:554-14-3

分子式:C5H6S

分子量: 98.17

InChI:InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3

InChIKey: XQQBUAPQHNYYRS-UHFFFAOYSA-N

Smiles:C1(C)SC=CC=1

Mass

MS-NW-0145          
2-methylthiophene
C5H6S               (Mass of molecular ion:     98)

   Source Temperature: 220 °C
   Sample Temperature:  75 °C
   Reservoir, 75 eV

      26.0       1.0
      27.0       4.2
      37.0       1.8
      38.0       3.1
      39.0       9.5
      45.0      14.1
      47.0       1.1
      49.0       2.2
      50.0       2.7
      51.0       2.9
      52.0       1.0
      53.0       8.4
      57.0       2.6
      58.0       4.7
      59.0       3.7
      61.0       1.2
      62.0       1.6
      63.0       2.4
      65.0       2.3
      69.0       5.0
      70.0       1.4
      71.0       3.3
      97.0     100.0
      98.0      57.1
      99.0       7.1
     100.0       2.7

90 MHz in CDCl3

400 MHz in CDCl3

parameter in TMS

¹H NMR	89.56 MHz
C₅ H₆ S	0.026 g : 0.5 ml CDCl₃
2-methylthiophene

    Assign.     Shift(ppm)

      A             7.05
      B             6.881
      C             6.745
      D             2.487
     
     J(A,B)=5.1HZ. J(A,C)=1.2HZ. J(B,C)=3.3HZ. J(B,D)=0.3HZ.
     J(C,D)=1.1HZ.

     Hz     ppm     Int.

    635.75   7.099    135
    634.50   7.085    160
    630.63   7.042    248
    629.38   7.028    289
    620.13   6.925    135
    616.81   6.888    204
    615.31   6.871     80
    615.00   6.867     77
    611.69   6.830    133
    607.75   6.786     42
    606.63   6.774    134
    605.44   6.761    179
    604.31   6.748    164
    603.31   6.737    121
    602.25   6.725    108
    601.00   6.711     90
    599.88   6.699     34
    223.44   2.495    966
    222.38   2.484   1000
    219.25   2.449     32

¹H NMR	399.65 MHz
C₅ H₆ S	25.6 mg : 0.5 ml CDCl₃
2-methylthiophene

    Assign.     Shift(ppm)

      A             7.070
      B             6.890
      C             6.754
      D             2.495
     
     J(A,B)=5.1HZ. J(A,C)=1.2HZ. J(B,C)=3.3HZ.

     Hz     ppm     Int.

   2828.86   7.079    168
   2827.64   7.076    192
   2823.73   7.066    204
   2822.51   7.063    229
   2757.93   6.901    139
   2754.64   6.893    166
   2753.17   6.889    132
   2752.81   6.889    145
   2749.39   6.880    144
   2703.13   6.764     36
   2702.03   6.761    118
   2700.93   6.759    178
   2699.71   6.756    164
   2698.61   6.753    157
   2697.51   6.750    176
   2696.41   6.747    136
   2695.31   6.745     65
    997.80   2.497    945
    996.70   2.494   1000

¹H NMR	300 MHz
C₅ H₆ S	in TMS
2-methylthiophene

    Parameter     ppm  Hz

      D(A)         6.625
      D(B)         6.748
      D(C)         6.902
      D(D)         2.41
       J(A,B)          3.46
       J(A,C)          1.16
       J(A,D)          1.00
       J(B,C)          5.20
       J(B,D)          0.24
       J(C,D)          0.0
     
     MATHIS,C.T. & GOLDSTEIN,J.H. J.PHYS.CHEM. 68, 571 (1964)
     J(A,C-13):163.53HZ. J(B,C-13):165.50HZ. J(C,C-13):184.92HZ.
     J(D,C-13):128.26HZ.

     Hz     ppm     Int.

   2073.92   6.913    152
   2072.79   6.909    157
   2068.73   6.896    191
   2067.60   6.892    194
   2028.66   6.762    131
   2025.23   6.751    165
   2023.51   6.745    111
   2020.00   6.733    127
   1990.18   6.634    106
   1989.14   6.630    148
   1988.09   6.627    121
   1986.79   6.623    109
   1985.75   6.619    125
   1984.70   6.616     88
    723.49   2.412    973
    722.57   2.409   1000

in CDCl3