CID 83272073

1549839-77-1

Structural Information

Molecular Formula

C₈H₈Cl₂O₂S

SMILES

CC1=C(C=CC(=C1)CCl)S(=O)(=O)Cl

InChI

InChI=1S/C8H8Cl2O2S/c1-6-4-7(5-9)2-3-8(6)13(10,11)12/h2-4H,5H2,1H3

InChIKey

YPNXJUPAKMMVAD-UHFFFAOYSA-N

Compound name

4-(chloromethyl)-2-methylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 237.9622 Da
Monoisotopic Mass: 2.7
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]+	238.969476	142.3
[M+Na]+	260.951418	153.6
[M-H]-	236.954924	146.7
[M+NH4]+	255.996023	162.4
[M+K]+	276.925358	148.2
[M+H-H2O]+	220.959460	139.3
[M+HCOO]-	282.960401	151.5
[M+CH3COO]-	296.976051	185.7
[M+Na-2H]-	258.936866	145.9
[M]+	237.96165142	148.4
[M]-	237.96274858	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.