3-氟苯乙腈(501-00-8)質(zhì)譜(MS)

產(chǎn)品名稱:3-氟苯乙腈

CAS:501-00-8

分子式:C8H6FN

分子量: 135.14

InChI:InChI=1S/C8H6FN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2

InChIKey: DEJPYROXSVVWIE-UHFFFAOYSA-N

Smiles:C1(CC#N)=CC=CC(F)=C1

Mass

MS-NW-9439          
m-fluorophenylacetonitrile
C8H6FN              (Mass of molecular ion:    135)

   Source Temperature: 250 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      31.0       1.3
      38.0       1.4
      39.0       2.8
      50.0       3.3
      51.0       2.5
      57.0       6.4
      61.0       1.5
      62.0       2.7
      63.0       3.5
      64.0       1.3
      67.5       2.3
      68.0       1.7
      69.0       1.9
      74.0       1.8
      75.0       6.0
      76.0       1.2
      81.0       3.7
      82.0       1.9
      83.0       4.3
      87.0       1.4
      88.0       2.1
      89.0       2.0
      94.0       1.0
      95.0       4.1
     106.0       1.4
     107.0      28.6
     108.0      50.4
     109.0      10.3
     114.0       1.3
     115.0      15.9
     116.0       2.6
     132.0       1.0
     134.0      48.0
     135.0     100.0
     136.0       8.9

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₆ F N	0.05 ml : 0.5 ml CDCl₃
m-fluorophenylacetonitrile

    Assign.     Shift(ppm)

      A             7.330
      B             7.106
      C             7.04
      D             7.01
      E             3.735

     Hz     ppm     Int.

   2942.02   7.362    106
   2936.04   7.347    110
   2933.96   7.342    211
   2927.98   7.327    212
   2926.15   7.322    143
   2920.29   7.308    131
   2844.73   7.119    184
   2843.75   7.116    226
   2843.02   7.114    237
   2842.29   7.112    182
   2837.04   7.099    153
   2836.06   7.097    189
   2835.33   7.095    207
   2834.59   7.093    159
   2817.75   7.051     93
   2815.92   7.046    179
   2815.19   7.045    169
   2814.45   7.043    143
   2814.09   7.042    143
   2813.48   7.040    124
   2812.62   7.038    119
   2812.01   7.037    141
   2811.52   7.035    137
   2808.96   7.029    127
   2808.47   7.028    124
   2806.52   7.023    184
   2805.79   7.021    177
   2803.96   7.017    254
   2803.47   7.015    253
   2801.27   7.010    123
   2800.90   7.009    127
   2795.29   6.995    100
   2794.80   6.994     99
   2792.72   6.988     73
   2792.24   6.987     70
   1492.80   3.736   1000

in CDCl3