4-Nitroimidazole(3034-38-6) Raman
Product Name4-Nitroimidazole
CAS3034-38-6
Molecular FormulaC3H3N3O2
Molecular Weight113.07
InChIInChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)
InChIKey VYDWQPKRHOGLPA-UHFFFAOYSA-N
SmilesC1NC([N+]([O-])=O)=CN=1
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MassMS-NW-6756 4-nitroimidazole C3H3N3O2 (Mass of molecular ion: 113)
Source Temperature: 160 °C Sample Temperature: 160 °C Direct, 75 eV
13.0 1.0 18.0 2.8 26.0 1.5 27.0 8.9 28.0 100.0 29.0 4.1 30.0 23.1 38.0 8.2 39.0 17.4 40.0 83.5 41.0 3.4 42.0 2.7 43.0 1.3 46.0 1.9 53.0 4.1 54.0 1.9 55.0 22.5 56.0 2.0 66.0 4.4 67.0 23.6 68.0 1.2 69.0 3.3 70.0 2.9 83.0 4.4 97.0 5.8 113.0 72.5 114.0 3.8
400 MHz in DMSO-d6
90 MHz in CDCl3
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1H NMR 399.65 MHz C3 H3 N3 O2 0.038 g : 0.5 ml DMSO-d6 4-nitroimidazole 
Assign. Shift(ppm)
A 8.297 B 7.851
Hz ppm Int.3316.77 8.300 938 3315.55 8.297 1000 3138.67 7.854 638 3137.57 7.851 656
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1H NMR 89.56 MHz C3 H3 N3 O2 0.045 g : 0.5 ml DMSO-d6 4-nitroimidazole Assign. Shift(ppm)
A 13. B 8.336 C 7.878
Hz ppm Int.1191.31 13.302 34 750.39 8.379 47 747.07 8.342 922 745.70 8.327 1000 740.92 8.273 41 740.04 8.264 33 739.36 8.256 33 738.38 8.245 31 738.18 8.243 31 737.50 8.235 32 737.11 8.231 27 735.84 8.217 27 712.70 7.958 28 705.86 7.882 705 704.59 7.868 711 700.20 7.819 55 697.07 7.784 35 696.19 7.774 34
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
