CID 16793813

3-(methylsulfanyl)benzene-1-sulfonyl chloride

Structural Information

Molecular Formula

C₇H₇ClO₂S₂

SMILES

CSC1=CC(=CC=C1)S(=O)(=O)Cl

InChI

InChI=1S/C7H7ClO2S2/c1-11-6-3-2-4-7(5-6)12(8,9)10/h2-5H,1H3

InChIKey

KBUQEVOIQNUKPC-UHFFFAOYSA-N

Compound name

3-methylsulfanylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 221.9576 Da
Monoisotopic Mass: 2.5
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]+	222.96488	145.0
[M+Na]+	244.94682	157.7
[M+NH4]+	239.99142	154.2
[M+K]+	260.92076	147.6
[M-H]-	220.95032	146.7
[M+Na-2H]-	242.93227	150.5
[M]+	221.95705	148.6
[M]-	221.95815	148.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe