CID 3091439

2-nitromethyl-1h-benzoimidazole

Structural Information

Molecular Formula

C₈H₇N₃O₂

SMILES

C1=CC=C2C(=C1)NC(=N2)C[N+](=O)[O-]

InChI

InChI=1S/C8H7N3O2/c12-11(13)5-8-9-6-3-1-2-4-7(6)10-8/h1-4H,5H2,(H,9,10)

InChIKey

OKRTYRDMIKNFFI-UHFFFAOYSA-N

Compound name

2-(nitromethyl)-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 177.05383 Da
Monoisotopic Mass: 1.6
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]+	178.06111	131.3
[M+Na]+	200.04305	145.2
[M+NH4]+	195.08765	139.5
[M+K]+	216.01699	143.6
[M-H]-	176.04655	133.5
[M+Na-2H]-	198.02850	138.0
[M]+	177.05328	133.7
[M]-	177.05438	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe