CID 13646

938-09-0

Structural Information

Molecular Formula

C₈H₉ClO₂S

SMILES

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

InChI

InChI=1S/C8H9ClO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,6-7H2

InChIKey

NUJGORANFDSMOL-UHFFFAOYSA-N

Compound name

2-chloroethylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 324
Patents: 204.00117 Da
Monoisotopic Mass: 1.8
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]+	205.00845	138.1
[M+Na]+	226.99039	147.7
[M-H]-	202.99389	142.4
[M+NH4]+	222.03499	158.7
[M+K]+	242.96433	143.4
[M+H-H2O]+	186.99843	133.9
[M+HCOO]-	248.99937	152.5
[M+CH3COO]-	263.01502	178.7
[M+Na-2H]-	224.97584	143.7
[M]+	204.00062	142.7
[M]-	204.00172	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe