CID 3061814

Brn 5543664

Structural Information

Molecular Formula

C₁₃H₉ClN₂S

SMILES

C1=CC=C(C=C1)N2C3=C(C=CC(=C3)Cl)NC2=S

InChI

InChI=1S/C13H9ClN2S/c14-9-6-7-11-12(8-9)16(13(17)15-11)10-4-2-1-3-5-10/h1-8H,(H,15,17)

InChIKey

WVSHJRUHQDDXEF-UHFFFAOYSA-N

Compound name

5-chloro-3-phenyl-1H-benzimidazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 260.0175 Da
Monoisotopic Mass: 3.5
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]+	261.02478	153.3
[M+Na]+	283.00672	167.1
[M-H]-	259.01022	158.5
[M+NH4]+	278.05132	171.9
[M+K]+	298.98066	158.7
[M+H-H2O]+	243.01476	147.1
[M+HCOO]-	305.01570	166.7
[M+CH3COO]-	319.03135	166.6
[M+Na-2H]-	280.99217	157.0
[M]+	260.01695	157.3
[M]-	260.01805	157.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe