1,6-二氰基己烷(629-40-3)質譜(MS)

產(chǎn)品名稱:1,6-二氰基己烷

CAS:629-40-3

分子式:C8H12N2

分子量: 136.19

InChI:InChI=1S/C8H12N2/c9-7-5-3-1-2-4-6-8-10/h1-6H2

InChIKey: BTNXBLUGMAMSSH-UHFFFAOYSA-N

Smiles:C(#N)CCCCCCC#N

Mass

MS-NW-1078          
suberonitrile
C8H12N2             (Mass of molecular ion:    136)

   Source Temperature: 240 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      15.0       2.1
      18.0       2.8
      26.0       3.1
      27.0      20.4
      28.0       3.9
      29.0      13.8
      30.0       1.4
      37.0       1.0
      38.0       2.2
      39.0      21.1
      40.0       5.8
      41.0      80.6
      42.0      25.2
      43.0       3.3
      50.0       1.2
      51.0       2.4
      52.0       4.1
      53.0       6.9
      54.0      40.3
      55.0      75.2
      56.0       4.2
      64.0       1.3
      65.0       1.4
      66.0       2.7
      67.0       6.7
      68.0      13.8
      69.0      42.4
      70.0       2.4
      79.0       3.2
      80.0       2.3
      81.0       3.5
      82.0      17.7
      83.0      16.8
      94.0       1.3
      96.0     100.0
      97.0       6.9
     107.0       1.3
     108.0       5.6

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₁₂ N₂	0.04 ml : 0.5 ml CDCl₃
suberonitrile

    Assign.     Shift(ppm)

      A             2.37
      B             1.69
      C             1.56

     Hz     ppm     Int.

    220.06   2.458    202
    219.19   2.448    198
    218.81   2.444    199
    217.44   2.428    158
    217.13   2.425    159
    212.63   2.375   1000
    205.94   2.300    428
    155.69   1.739    159
    152.75   1.706    199
    151.13   1.688    209
    150.13   1.677    231
    148.56   1.659    191
    146.38   1.635    235
    145.94   1.630    243
    145.56   1.626    249
    144.88   1.618    252
    144.38   1.613    251
    143.88   1.607    249
    139.38   1.557    575
    138.44   1.546    505
    135.06   1.509    285
    133.63   1.493    192

in CDCl3