4110-35-4

3,5-二硝基苯甲腈(4110-35-4)质谱(MS)

产品名称:3,5-二硝基苯甲腈

CAS:4110-35-4

分子式:C7H3N3O4

分子量: 193.12

InChI:InChI=1S/C7H3N3O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H

InChIKey: SSDNULNTQAUNFQ-UHFFFAOYSA-N

Smiles:C(#N)C1=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1

Mass

MS-IW-3620          
3,5-dinitrobenzonitrile
C7H3N3O4            (Mass of molecular ion:    193)

   Source Temperature: 230 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      28.0       3.8
      30.0      63.1
      37.0       4.3
      38.0       7.3
      39.0       1.0
      43.0       3.4
      46.0       4.0
      49.0       2.3
      50.0      51.3
      51.0       4.1
      52.0       1.4
      53.0       1.1
      58.0       1.2
      61.0       3.5
      62.0      15.1
      63.0       5.2
      64.0       5.7
      69.0       1.2
      73.0       5.1
      74.0      14.4
      75.0      26.5
      76.0       7.5
      77.0       1.5
      86.0       1.3
      87.0       1.7
      88.0       4.4
      89.0       8.7
      99.0      12.3
     100.0      52.4
     101.0      53.7
     102.0       5.3
     112.0       1.1
     117.0      21.1
     118.0       1.9
     139.0       3.9
     143.0       1.3
     144.0       1.1
     147.0      30.7
     148.0       2.6
     170.0       4.2
     172.0       2.8
     174.0       1.0
     177.0       1.6
     188.0       1.1
     189.0      10.0
     193.0     100.0
     194.0       9.2
     195.0       1.3

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₃ N₃ O₄	0.040 g : 0.5 ml CDCl₃
3,5-dinitrobenzonitrile

    Assign.     Shift(ppm)

      A             9.284
      B             8.873

     Hz     ppm     Int.

   3712.46   9.290    272
   3710.33   9.284    458
   3708.34   9.279    264
   3547.06   8.876   1000
   3545.07   8.871    955

in CDCl3

KBr disc

nujol mull

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