CID 20455

4414-88-4

Structural Information

Molecular Formula

C₉H₇N₃

SMILES

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

InChI

InChI=1S/C9H7N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2,(H,11,12)

InChIKey

BWOVACANEIVHST-UHFFFAOYSA-N

Compound name

2-(1H-benzimidazol-2-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 760
Patents: 157.064 Da
Monoisotopic Mass: 1.4
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]+	158.07128	132.5
[M+Na]+	180.05322	144.6
[M-H]-	156.05672	132.5
[M+NH4]+	175.09782	150.8
[M+K]+	196.02716	139.0
[M+H-H2O]+	140.06126	118.7
[M+HCOO]-	202.06220	151.2
[M+CH3COO]-	216.07785	144.6
[M+Na-2H]-	178.03867	140.2
[M]+	157.06345	127.5
[M]-	157.06455	127.5

Literature stripe

literature stripe

Patent stripe

patents stripe