CID 366235

Nsc634571

Structural Information

Molecular Formula

C₁₄H₉N₃S

SMILES

C1=CC=C2C(=C1)NC(=N2)SC3=CC=C(C=C3)C#N

InChI

InChI=1S/C14H9N3S/c15-9-10-5-7-11(8-6-10)18-14-16-12-3-1-2-4-13(12)17-14/h1-8H,(H,16,17)

InChIKey

KJUKPRZLQBZUQM-UHFFFAOYSA-N

Compound name

4-(1H-benzimidazol-2-ylsulfanyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 251.05171 Da
Monoisotopic Mass: 3.4
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]+	252.05899	161.3
[M+Na]+	274.04093	174.8
[M-H]-	250.04443	164.5
[M+NH4]+	269.08553	176.9
[M+K]+	290.01487	166.4
[M+H-H2O]+	234.04897	147.2
[M+HCOO]-	296.04991	175.1
[M+CH3COO]-	310.06556	172.0
[M+Na-2H]-	272.02638	164.7
[M]+	251.05116	158.2
[M]-	251.05226	158.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.