CID 345166

2-chloromethyl-6-nitro-1h-benzoimidazole

Structural Information

Molecular Formula

C₈H₆ClN₃O₂

SMILES

C1=CC2=C(C=C1[N+](=O)[O-])NC(=N2)CCl

InChI

InChI=1S/C8H6ClN3O2/c9-4-8-10-6-2-1-5(12(13)14)3-7(6)11-8/h1-3H,4H2,(H,10,11)

InChIKey

ZGYRZVYKZIVFSP-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-6-nitro-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 89
Patents: 211.01485 Da
Monoisotopic Mass: 2.2
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]+	212.022126	139.4
[M+Na]+	234.004068	149.8
[M-H]-	210.007574	140.6
[M+NH4]+	229.048673	157.8
[M+K]+	249.978008	141.0
[M+H-H2O]+	194.012110	137.8
[M+HCOO]-	256.013051	158.6
[M+CH3COO]-	270.028701	175.6
[M+Na-2H]-	231.989516	148.7
[M]+	211.01430142	140.3
[M]-	211.01539858	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe