間甲基苯腈(620-22-4)質(zhì)譜(MS)

產(chǎn)品名稱:間甲基苯腈

CAS:620-22-4

分子式:C8H7N

分子量: 117.15

InChI:InChI=1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3

InChIKey: BOHCMQZJWOGWTA-UHFFFAOYSA-N

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

Mass

MS-NW-0882          
m-tolunitrile
C8H7N               (Mass of molecular ion:    117)

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

      27.0       2.5
      28.0       1.1
      37.0       2.4
      38.0       4.2
      39.0      11.9
      40.0       1.2
      49.0       1.0
      50.0       5.2
      51.0       5.5
      52.0       2.0
      58.5       1.3
      61.0       2.6
      62.0       4.9
      63.0      10.8
      64.0       5.4
      65.0       2.7
      74.0       1.3
      75.0       3.1
      76.0       2.7
      77.0       1.4
      86.0       1.0
      87.0       1.7
      88.0       2.7
      89.0      21.3
      90.0      33.2
      91.0       5.2
     114.0       1.2
     115.0       1.5
     116.0      59.2
     117.0     100.0
     118.0       8.8

90 MHz in CDCl3

parameter in CDCl3

¹H NMR	89.56 MHz
C₈ H₇ N	0.04 ml : 0.5 ml CDCl₃
m-tolunitrile

    Assign.     Shift(ppm)

      A          7.47 to 7.34
      B             2.386

     Hz     ppm     Int.

    671.75   7.501     25
    669.50   7.476     49
    666.44   7.442    277
    665.69   7.433    270
    664.75   7.423    288
    661.56   7.387    503
    659.69   7.366    114
    658.81   7.357    150
    655.63   7.321     56
    654.19   7.305     29
    653.69   7.299     30
    650.88   7.268     36
    213.75   2.387   1000

¹H NMR	300 MHz
C₈ H₇ N	5.0 mol% in CCl₄
m-tolunitrile

    Parameter     ppm  Hz

      D(A)         7.345
      D(B)         7.313
      D(C)         7.393
      D(D)         7.409
       J(A,B)          7.85
       J(A,C)          1.10
       J(A,D)          1.82
       J(B,C)          7.60
       J(B,D)          0.59
       J(C,D)          1.64
     
      D(E)         2.39
     
     YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972)
     SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS

     Hz     ppm     Int.

   2223.49   7.412    149
   2222.55   7.408    125
   2221.61   7.405    147
   2216.86   7.390     60
   2214.93   7.383     93
   2213.28   7.378     55
   2210.60   7.369     16
   2208.67   7.362     32
   2206.84   7.356     28
   2204.95   7.350     12
   2202.79   7.343    102
   2201.14   7.337    124
   2199.54   7.332    132
   2198.51   7.328     99
   2193.05   7.310     51
   2192.06   7.307     63
   2185.19   7.284     16
   2184.34   7.281     16
    717.02   2.390   1000

in CDCl3