CID 21217353

53484-13-2

Structural Information

Molecular Formula

C₉H₇N₃

SMILES

CN1C=NC2=C1C=CC(=C2)C#N

InChI

InChI=1S/C9H7N3/c1-12-6-11-8-4-7(5-10)2-3-9(8)12/h2-4,6H,1H3

InChIKey

PJHYDBVFHHMVCS-UHFFFAOYSA-N

Compound name

1-methylbenzimidazole-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 122
Patents: 157.064 Da
Monoisotopic Mass: 1.2
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]+	158.07128	133.3
[M+Na]+	180.05322	147.4
[M+NH4]+	175.09782	138.9
[M+K]+	196.02716	138.8
[M-H]-	156.05672	127.8
[M+Na-2H]-	178.03867	138.1
[M]+	157.06345	133.0
[M]-	157.06455	133.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe