100-48-1

4-氰基吡啶(100-48-1)质谱(MS)

产品名称:4-氰基吡啶

CAS:100-48-1

分子式:C6H4N2

分子量: 104.11

InChI:InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H

InChIKey: GPHQHTOMRSGBNZ-UHFFFAOYSA-N

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

Mass

MS-NW-1377          
isonicotinonitrile
C6H4N2              (Mass of molecular ion:    104)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      26.0      10.1
      27.0       1.2
      28.0       2.9
      37.0       3.4
      38.0       2.9
      39.0       1.2
      49.0       3.3
      50.0      21.3
      51.0      11.9
      52.0       5.9
      53.0       5.3
      62.0       1.0
      63.0       1.2
      64.0      13.8
      75.0       6.1
      76.0      15.3
      77.0      54.5
      78.0       5.7
     103.0       4.5
     104.0     100.0
     105.0       7.3

parameter in DMSO-d6

90 MHz in CDCl3

¹H NMR	300 MHz
C₆ H₄ N₂	30 % in DMSO
isonicotinonitrile

    Parameter     ppm  Hz

      D(A)         9.05
      D(B)         8.00
       J(A,A')         0.4
       J(A,B)          5.1
       J(A,B')         0.9
       J(A',B)         0.9
       J(A',B')        5.1
       J(B,B')         1.5
     
     BRUEGEL,W. Z.ELEKTROCHEM.(BER.BUNSENGES.PHYS.CHEM.)
     66, 159 (1962)

     Hz     ppm     Int.

   2718.00   9.060    960
   2716.55   9.055    578
   2713.50   9.045    582
   2712.04   9.040   1000
   2402.96   8.010   1000
   2401.51   8.005    582
   2398.47   7.995    575
   2397.00   7.990    960

¹H NMR	89.56 MHz
C₆ H₄ N₂	0.042 g : 0.5 ml CDCl₃
isonicotinonitrile

    Assign.     Shift(ppm)

      A             8.828
      B             7.554

     Hz     ppm     Int.

    793.75   8.863    629
    792.06   8.844    306
    789.38   8.814    335
    787.75   8.796    674
    679.50   7.588   1000
    677.88   7.570    530
    676.69   7.556     48
    676.25   7.551     44
    675.19   7.539    412
    673.50   7.521    985

in CDCl3