CID 220643

2-chloro-5-methylsulfonyltoluene

Structural Information

Molecular Formula

C₈H₉ClO₂S

SMILES

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

InChI

InChI=1S/C8H9ClO2S/c1-6-5-7(12(2,10)11)3-4-8(6)9/h3-5H,1-2H3

InChIKey

ILDQJELXZGUYNE-UHFFFAOYSA-N

Compound name

1-chloro-2-methyl-4-methylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 204.00117 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]+	205.008446	136.3
[M+Na]+	226.990388	147.6
[M-H]-	202.993894	141.3
[M+NH4]+	222.034993	157.5
[M+K]+	242.964328	143.4
[M+H-H2O]+	186.998430	132.6
[M+HCOO]-	248.999371	150.6
[M+CH3COO]-	263.015021	181.0
[M+Na-2H]-	224.975836	140.7
[M]+	204.00062142	141.6
[M]-	204.00171858	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe