正辛腈(124-12-9)質(zhì)譜(MS)

產(chǎn)品名稱:正辛腈

CAS:124-12-9

分子式:C8H15N

分子量: 125.21

InChI:InChI=1S/C8H15N/c1-2-3-4-5-6-7-8-9/h2-7H2,1H3

InChIKey: YSIMAPNUZAVQER-UHFFFAOYSA-N

Smiles:C(#N)CCCCCCC

Mass

MS-IW-4030          
octanenitrile
C8H15N              (Mass of molecular ion:    125)

   Source Temperature: 210 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      26.0       1.1
      27.0      18.1
      28.0       6.4
      29.0      25.9
      30.0       2.5
      39.0      16.2
      40.0       3.2
      41.0      77.2
      42.0      16.4
      43.0      50.3
      44.0       2.9
      51.0       1.3
      52.0       1.6
      53.0       5.1
      54.0      60.5
      55.0      55.8
      56.0      12.2
      57.0      19.1
      58.0       1.2
      66.0       1.3
      67.0       5.5
      68.0      12.3
      69.0      48.3
      70.0       7.2
      71.0       4.0
      79.0       4.1
      80.0       1.6
      81.0       3.1
      82.0     100.0
      83.0      54.1
      84.0       4.6
      85.0       2.1
      93.0       2.6
      94.0       1.1
      96.0      61.6
      97.0      28.6
      98.0       2.4
     110.0      17.3
     111.0       1.4
     124.0       5.1
     126.0       2.2
     142.0       3.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₁₅ N	0.05 ml : 0.5 ml CDCl₃
octanenitrile

    Assign.     Shift(ppm)

      A             2.339
      B             1.652
      C             1.45
      D          1.34 to 1.27
      E             0.891

     Hz     ppm     Int.

    942.02   2.358    545
    939.33   2.351     64
    934.94   2.340   1000
    931.27   2.331     54
    927.73   2.322    560
    675.29   1.690    126
    668.21   1.672    304
    666.14   1.667     93
    660.64   1.654    357
    653.08   1.635    327
    645.87   1.617    154
    592.04   1.482     72
    585.21   1.465    163
    583.50   1.461    155
    578.13   1.447    216
    575.32   1.440    170
    572.39   1.433    144
    569.82   1.426    182
    562.62   1.408    101
    547.36   1.370     52
    544.19   1.362    105
    542.11   1.357     95
    537.72   1.346    216
    536.62   1.343    219
    535.16   1.340    213
    532.10   1.332    281
    528.56   1.323    406
    523.68   1.311    515
    520.26   1.302    716
    513.79   1.286    326
    507.45   1.270    131
    504.39   1.263     71
    502.56   1.258     61
    499.15   1.249     48
    363.16   0.909    384
    356.45   0.892    947
    349.37   0.875    395

in CDCl3