CID 7369

Benzenesulfonyl chloride

Structural Information

Molecular Formula

C₆H₅ClO₂S

SMILES

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

InChI

InChI=1S/C6H5ClO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H

InChIKey

CSKNSYBAZOQPLR-UHFFFAOYSA-N

Compound name

benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 81
References: 51633
Patents: 175.96988 Da
Monoisotopic Mass: 1.3
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]+	176.97716	129.0
[M+Na]+	198.95910	139.4
[M-H]-	174.96260	133.6
[M+NH4]+	194.00370	150.7
[M+K]+	214.93304	135.6
[M+H-H2O]+	158.96714	125.2
[M+HCOO]-	220.96808	144.0
[M+CH3COO]-	234.98373	172.7
[M+Na-2H]-	196.94455	135.5
[M]+	175.96933	132.8
[M]-	175.97043	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe