Adiponitrile(111-69-3) MS

Product NameAdiponitrile

CAS 111-69-3

Molecular FormulaC6H8N2

Molecular Weight108.14

InChIInChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2

InChIKey BTGRAWJCKBQKAO-UHFFFAOYSA-N

SmilesC(#N)CCCCC#N

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Adiponitrile(111-69-3) MS
Mass

MS-NW-8683          
adiponitrile
C6H8N2              (Mass of molecular ion:    108)

   Source Temperature: 260 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       1.4
      26.0       3.4
      27.0      10.2
      28.0       8.9
      37.0       1.7
      38.0       2.5
      39.0      13.1
      40.0       5.1
      41.0     100.0
      42.0       5.7
      51.0       2.8
      52.0       5.8
      53.0       3.9
      54.0      43.1
      55.0      20.6
      64.0       1.7
      66.0       3.8
      67.0       2.3
      68.0      54.0
      69.0       2.6
      80.0       1.8
     109.0       1.9

90 MHz in CDCl3

Adiponitrile(111-69-3) MS

¹H NMR	89.56 MHz
C₆ H₈ N₂	0.04 ml : 0.5 ml CDCl₃
adiponitrile

    Assign.     Shift(ppm)

      A             2.43
      B             1.84

     Hz     ppm     Int.

    229.50   2.563     47
    226.19   2.526    153
    225.06   2.513    221
    223.88   2.500    249
    222.50   2.485    238
    221.44   2.473    263
    220.00   2.457    296
    218.69   2.442    966
    216.88   2.422    503
    215.06   2.402    321
    213.69   2.386    322
    212.56   2.374    414
    211.94   2.367    366
    208.69   2.331    109
    207.94   2.322     68
    178.25   1.991     70
    177.38   1.981     56
    173.81   1.941     88
    173.38   1.936     88
    170.06   1.899    366
    168.88   1.886    283
    168.06   1.877    294
    166.75   1.862    444
    164.94   1.842    318
    164.00   1.832    933
    163.56   1.827   1000
    161.19   1.800    323
    159.94   1.786    469
    158.31   1.768    176
    156.88   1.752    212

in CDCl3