CID 5798

Benzimidazole

Structural Information

Molecular Formula

C₇H₆N₂

SMILES

C1=CC=C2C(=C1)NC=N2

InChI

InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)

InChIKey

HYZJCKYKOHLVJF-UHFFFAOYSA-N

Compound name

1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 3309
References: 138609
Patents: 118.0531 Da
Monoisotopic Mass: 1.3
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]+	119.060376	118.6
[M+Na]+	141.042318	129.0
[M-H]-	117.045824	119.7
[M+NH4]+	136.086923	140.7
[M+K]+	157.016258	125.7
[M+H-H2O]+	101.050360	112.2
[M+HCOO]-	163.051301	141.9
[M+CH3COO]-	177.066951	133.3
[M+Na-2H]-	139.027766	129.1
[M]+	118.05255142	118.0
[M]-	118.05364858	118.0

Literature stripe

literature stripe

Patent stripe

patents stripe