CID 123530

40517-43-9

Structural Information

Molecular Formula

C₈H₉ClO₂S

SMILES

CS(=O)(=O)C1=CC=C(C=C1)CCl

InChI

InChI=1S/C8H9ClO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3

InChIKey

LXPRVXKHIXWBJZ-UHFFFAOYSA-N

Compound name

1-(chloromethyl)-4-methylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 567
Patents: 204.00117 Da
Monoisotopic Mass: 1.5
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]+	205.00845	140.8
[M+Na]+	226.99039	154.3
[M+NH4]+	222.03499	149.8
[M+K]+	242.96433	145.7
[M-H]-	202.99389	142.4
[M+Na-2H]-	224.97584	147.4
[M]+	204.00062	144.0
[M]-	204.00172	144.0

Literature stripe

literature stripe

Patent stripe

patents stripe