2-Nitroimidazole(527-73-1) IR2
Product Name2-Nitroimidazole
CAS527-73-1
Molecular FormulaC3H3N3O2
Molecular Weight113.07
InChIInChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5)
InChIKey YZEUHQHUFTYLPH-UHFFFAOYSA-N
SmilesC1([N+]([O-])=O)NC=CN=1
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MassMS-NW-6781 2-nitroimidazole C3H3N3O2 (Mass of molecular ion: 113)
Source Temperature: 140 °C Sample Temperature: 110 °C Direct, 75 eV
13.0 1.1 17.0 1.0 18.0 3.9 26.0 2.7 27.0 6.3 28.0 44.4 29.0 1.9 30.0 40.8 38.0 7.3 39.0 17.2 40.0 100.0 41.0 12.6 46.0 5.2 53.0 3.4 54.0 1.5 56.0 28.4 66.0 5.8 67.0 18.0 69.0 5.5 83.0 48.6 84.0 2.1 97.0 8.8 113.0 59.2 114.0 2.9
parameter in DMSO-d6
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1H NMR 300 MHz C3 H3 N3 O2 0.045 g : 0.5 ml DMSO-d6 2-nitroimidazole 
Parameter ppm Hz
D(A) 7.408
Hz ppm Int.2222.40 7.408 1000
DMSO-d6
KBr disc
nujol mull
