CID 8623

O-toluenesulfonyl chloride

Structural Information

Molecular Formula

C₇H₇ClO₂S

SMILES

CC1=CC=CC=C1S(=O)(=O)Cl

InChI

InChI=1S/C7H7ClO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3

InChIKey

HDECRAPHCDXMIJ-UHFFFAOYSA-N

Compound name

2-methylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 18881
Patents: 189.98553 Da
Monoisotopic Mass: 2.3
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]+	190.99281	132.7
[M+Na]+	212.97475	143.5
[M-H]-	188.97825	137.5
[M+NH4]+	208.01935	154.1
[M+K]+	228.94869	139.5
[M+H-H2O]+	172.98279	128.9
[M+HCOO]-	234.98373	147.4
[M+CH3COO]-	248.99938	176.8
[M+Na-2H]-	210.96020	138.1
[M]+	189.98498	137.3
[M]-	189.98608	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe