5930-94-9

3-硝基吡咯(5930-94-9)Raman光谱

产品名称:3-硝基吡咯

CAS:5930-94-9

分子式:C4H4N2O2

分子量: 112.09

InChI:InChI=1S/C4H4N2O2/c7-6(8)4-1-2-5-3-4/h1-3,5H

InChIKey: LOJNBPNACKZWAI-UHFFFAOYSA-N

Smiles:N1C=CC([N+]([O-])=O)=C1

Mass

MS-NW-8826          
3-nitropyrrole
C4H4N2O2            (Mass of molecular ion:    112)

   Source Temperature: 160 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      18.0       1.9
      26.0       1.3
      27.0       1.3
      28.0      19.6
      29.0       8.8
      30.0       2.5
      37.0       2.8
      38.0       8.9
      39.0      44.7
      40.0       2.4
      52.0       1.3
      53.0       1.1
      54.0       1.0
      55.0       2.7
      56.0       1.2
      65.0       1.0
      66.0      11.7
      82.0       7.2
      96.0       4.5
     112.0     100.0
     113.0       5.9

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₄ H₄ N₂ O₂	0.035 g : 0.5 ml DMSO-d₆
3-nitropyrrole

    Assign.     Shift(ppm)

      A            12.0
      B             7.907
      C             6.911
      D             6.689

     Hz     ppm     Int.

   4796.03  12.001     71
   3163.83   7.917    611
   3161.82   7.912    936
   3160.17   7.908   1000
   3158.52   7.904    906
   3156.69   7.899    630
   2766.36   6.922    595
   2764.17   6.917    796
   2763.62   6.916    912
   2763.25   6.915    906
   2761.60   6.911    846
   2761.05   6.909    954
   2760.50   6.908    855
   2758.49   6.903    616
   2753.73   6.891     34
   2676.98   6.699    577
   2675.33   6.695    729
   2674.60   6.693    830
   2673.86   6.691    818
   2672.77   6.688    804
   2672.22   6.687    819
   2671.48   6.685    680
   2669.65   6.680    547
   2664.89   6.669     35
   2664.52   6.668     35

in DMSO-d6