3-NITROPYRROLE(5930-94-9) MS
Product Name3-NITROPYRROLE
CAS5930-94-9
Molecular FormulaC4H4N2O2
Molecular Weight112.09
InChIInChI=1S/C4H4N2O2/c7-6(8)4-1-2-5-3-4/h1-3,5H
InChIKey LOJNBPNACKZWAI-UHFFFAOYSA-N
SmilesN1C=CC([N+]([O-])=O)=C1
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MassMS-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
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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
KBr disc
nujol mull
4880 A,200 M,powder
