78-82-0

异丁腈(78-82-0)质谱(MS)

产品名称:异丁腈

CAS:78-82-0

分子式:C4H7N

分子量: 69.11

InChI:InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3

InChIKey: LRDFRRGEGBBSRN-UHFFFAOYSA-N

Smiles:C(#N)C(C)C

Mass

MS-NW-0916          
isobutyronitrile
C4H7N               (Mass of molecular ion:     69)

   Source Temperature: 280 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       2.9
      26.0       8.0
      27.0      14.0
      28.0      22.6
      29.0       1.2
      37.0       3.9
      38.0       4.5
      39.0      12.4
      40.0       5.5
      41.0      25.3
      42.0     100.0
      43.0       3.5
      51.0       5.5
      52.0      11.3
      53.0      11.2
      54.0      28.7
      55.0       1.1
      64.0       1.5
      66.0       1.2
      67.0       1.0
      68.0      60.2
      69.0       2.7

400 MHz in CDCl3

parameter in benzene

¹H NMR	399.65 MHz
C₄ H₇ N	0.05 ml : 0.5 ml CDCl₃
isobutyronitrile

    Assign.     Shift(ppm)

      A             2.721
      B             1.331

     Hz     ppm     Int.

   1101.93   2.758     58
   1094.85   2.740    136
   1087.89   2.723    178
   1080.81   2.705    141
   1073.73   2.687     63
    535.40   1.340   1000
    532.59   1.333     78
    528.32   1.322    947

¹H NMR	300 MHz
C₄ H₇ N	100 mol% in benzene
isobutyronitrile

    Parameter     ppm  Hz

      D(A)         2.525
      D(B)         1.057
       J(A,B)          7.03
       J(A,B')         7.03
       J(B,B')         0.0
     
     SCHRUMPF,G. TETRAHEDRON LETT. 33, 3421 (1972)

     Hz     ppm     Int.

    771.70   2.572     28
    764.67   2.549     68
    757.64   2.525     93
    750.61   2.502     72
    743.58   2.479     31
    320.59   1.069   1000
    313.56   1.045    966

in CDCl3

CCl4 solution

liquid film

4880 A,200 M,liquid

PHOTOLYSIS IN H2O2/H2O, 36C

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