CID 113400

63655-40-3

Structural Information

Molecular Formula

C₈H₆N₄

SMILES

C1=CC2=C(C=C1C#N)NC(=N2)N

InChI

InChI=1S/C8H6N4/c9-4-5-1-2-6-7(3-5)12-8(10)11-6/h1-3H,(H3,10,11,12)

InChIKey

PNMKRBOIMTZVLQ-UHFFFAOYSA-N

Compound name

2-amino-3H-benzimidazole-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 52
Patents: 158.05925 Da
Monoisotopic Mass: 1.1
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]+	159.06653	135.0
[M+Na]+	181.04847	147.2
[M+NH4]+	176.09307	139.7
[M+K]+	197.02241	139.7
[M-H]-	157.05197	129.1
[M+Na-2H]-	179.03392	138.6
[M]+	158.05870	134.1
[M]-	158.05980	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe