CID 22050411

586373-70-8

Structural Information

Molecular Formula

C₈H₉ClO₂S

SMILES

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

InChI

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

InChIKey

BPHMFCASZHCODQ-UHFFFAOYSA-N

Compound name

1-(chloromethyl)-3-methylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 98
Patents: 204.00117 Da
Monoisotopic Mass: 1.0
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	137.3
[M+Na]+	226.99039	147.7
[M-H]-	202.99389	141.9
[M+NH4]+	222.03499	158.1
[M+K]+	242.96433	143.4
[M+H-H2O]+	186.99843	133.3
[M+HCOO]-	248.99937	151.7
[M+CH3COO]-	263.01502	179.8
[M+Na-2H]-	224.97584	142.2
[M]+	204.00062	142.2
[M]-	204.00172	142.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe