CID 223906

6287-83-8

Structural Information

Molecular Formula

C₈H₅N₃

SMILES

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

InChI

InChI=1S/C8H5N3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,5H,(H,10,11)

InChIKey

NICYTXJGZRYCEQ-UHFFFAOYSA-N

Compound name

3H-benzimidazole-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 568
Patents: 143.04834 Da
Monoisotopic Mass: 1.5
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]+	144.05562	130.8
[M+Na]+	166.03756	144.2
[M+NH4]+	161.08216	136.2
[M+K]+	182.01150	135.9
[M-H]-	142.04106	124.8
[M+Na-2H]-	164.02301	135.4
[M]+	143.04779	130.2
[M]-	143.04889	130.2

Literature stripe

literature stripe

Patent stripe

patents stripe