CID 89855

22821-89-2

Structural Information

Molecular Formula

C₇H₆Cl₂O₂S

SMILES

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

InChI

InChI=1S/C7H6Cl2O2S/c1-12(10,11)7-3-5(8)2-6(9)4-7/h2-4H,1H3

InChIKey

QIYHQTUAQZMJGS-UHFFFAOYSA-N

Compound name

1,3-dichloro-5-methylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 158
Patents: 223.94655 Da
Monoisotopic Mass: 2.4
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]+	224.95383	137.7
[M+Na]+	246.93577	149.5
[M-H]-	222.93927	142.3
[M+NH4]+	241.98037	158.4
[M+K]+	262.90971	144.3
[M+H-H2O]+	206.94381	135.0
[M+HCOO]-	268.94475	147.3
[M+CH3COO]-	282.96040	182.8
[M+Na-2H]-	244.92122	141.8
[M]+	223.94600	143.5
[M]-	223.94710	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe