CID 6453790

5925-80-4

Structural Information

Molecular Formula

C₈H₉ClO₂S

SMILES

CS(=O)(=O)CC1=CC=C(C=C1)Cl

InChI

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

InChIKey

NLAHSDOLKYATFI-UHFFFAOYSA-N

Compound name

1-chloro-4-(methylsulfonylmethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 131
Patents: 204.00117 Da
Monoisotopic Mass: 1.7
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]+	205.008446	137.3
[M+Na]+	226.990388	147.7
[M-H]-	202.993894	141.9
[M+NH4]+	222.034993	158.1
[M+K]+	242.964328	143.4
[M+H-H2O]+	186.998430	133.3
[M+HCOO]-	248.999371	151.7
[M+CH3COO]-	263.015021	179.8
[M+Na-2H]-	224.975836	142.2
[M]+	204.00062142	142.2
[M]-	204.00171858	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe