CID 10130081

Benzenecarbothioyl chloride

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=S)Cl

InChI

InChI=1S/C7H5ClS/c8-7(9)6-4-2-1-3-5-6/h1-5H

InChIKey

MNUYNGXMQRGJSJ-UHFFFAOYSA-N

Compound name

benzenecarbothioyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 132
Patents: 155.98004 Da
Monoisotopic Mass: 3.1
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]+	156.98732	125.4
[M+Na]+	178.96926	134.7
[M-H]-	154.97276	129.7
[M+NH4]+	174.01386	147.9
[M+K]+	194.94320	130.5
[M+H-H2O]+	138.97730	121.4
[M+HCOO]-	200.97824	140.0
[M+CH3COO]-	214.99389	173.2
[M+Na-2H]-	176.95471	129.8
[M]+	155.97949	127.4
[M]-	155.98059	127.4

Literature stripe

literature stripe

Patent stripe

patents stripe