1-己硫醇(111-31-9)質(zhì)譜(MS)

產(chǎn)品名稱:1-己硫醇

CAS:111-31-9

分子式:C6H14S

分子量: 118.24

InChI:InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

InChIKey: PMBXCGGQNSVESQ-UHFFFAOYSA-N

Smiles:C(S)CCCCC

Mass

MS-NW-3797          
1-hexanethiol
C6H14S              (Mass of molecular ion:    118)

   Source Temperature: 270 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      26.0       1.0
      27.0      15.8
      28.0       3.6
      29.0      15.0
      35.0       1.9
      39.0       9.3
      40.0       1.7
      41.0      34.6
      42.0      31.8
      43.0      47.8
      44.0       1.7
      45.0       4.2
      46.0       2.3
      47.0      14.6
      48.0       1.1
      53.0       1.9
      54.0       2.9
      55.0      34.7
      56.0     100.0
      57.0       6.8
      59.0       1.6
      60.0       2.0
      61.0       9.6
      62.0       1.0
      69.0      25.2
      70.0       1.9
      83.0       1.1
      84.0      15.9
      85.0       2.2
      89.0       2.8
     118.0      30.1
     119.0       2.2
     120.0       1.6

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₁₄ S	0.04 ml : 0.5 ml CDCl₃
1-hexanethiol

    Assign.     Shift(ppm)

      A             2.514
      B             1.61
      C          1.49 to 1.20
      D             1.320
      E             0.894

     Hz     ppm     Int.

    237.25   2.650     83
    236.25   2.638     91
    229.44   2.562    331
    222.81   2.488    360
    222.25   2.482    335
    214.88   2.400    188
    151.31   1.690     83
    149.88   1.674     87
    149.38   1.668     87
    145.19   1.622    136
    144.00   1.608    147
    143.56   1.603    151
    142.56   1.592    139
    141.00   1.575    116
    138.75   1.550    132
    137.25   1.533    166
    136.69   1.527    168
    135.63   1.515    147
    131.63   1.470    227
    130.06   1.453    205
    128.19   1.432    204
    125.50   1.402    741
    123.94   1.384    248
    123.25   1.377    245
    120.81   1.349    420
    119.81   1.338    457
    118.00   1.318   1000
    117.63   1.314    964
    115.63   1.292    544
    114.50   1.279    753
    110.19   1.231    561
    108.38   1.211    146
    106.00   1.184     83
    102.75   1.148     49
    102.25   1.142     50
    101.94   1.139     51
    100.38   1.121     36
     98.88   1.105     31
     97.69   1.091     34
     94.44   1.055     32
     94.06   1.051     31
     93.56   1.045     31
     93.13   1.040     32
     92.69   1.035     31
     92.44   1.033     31
     91.75   1.025     33
     90.88   1.015     36
     87.06   0.973    149
     85.38   0.954    235
     82.75   0.924    191
     81.94   0.915    194
     79.81   0.892    848
     73.69   0.823    154
     72.63   0.811    141

in CDCl3