CID 10701

2-nitroimidazole

Structural Information

Molecular Formula

C₃H₃N₃O₂

SMILES

C1=CN=C(N1)[N+](=O)[O-]

InChI

InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5)

InChIKey

YZEUHQHUFTYLPH-UHFFFAOYSA-N

Compound name

2-nitro-1H-imidazole

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 218
References: 22011
Patents: 113.02253 Da
Monoisotopic Mass: 0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	114.029806	116.1
[M+Na]+	136.011748	124.4
[M-H]-	112.015254	116.3
[M+NH4]+	131.056353	136.2
[M+K]+	151.985688	119.5
[M+H-H2O]+	96.019790	114.3
[M+HCOO]-	158.020731	140.5
[M+CH3COO]-	172.036381	157.2
[M+Na-2H]-	133.997196	126.1
[M]+	113.02198142	112.3
[M]-	113.02307858	112.3

Literature stripe

literature stripe

Patent stripe

patents stripe