CID 161963

38452-47-0

Structural Information

Molecular Formula

C₇H₆Cl₂O₂S

SMILES

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

InChI

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

InChIKey

DNWUINQASFDJJS-UHFFFAOYSA-N

Compound name

1,2-dichloro-4-methylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 232
Patents: 223.94655 Da
Monoisotopic Mass: 2.6
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]+	224.953826	137.7
[M+Na]+	246.935768	149.5
[M-H]-	222.939274	142.3
[M+NH4]+	241.980373	158.4
[M+K]+	262.909708	144.3
[M+H-H2O]+	206.943810	135.0
[M+HCOO]-	268.944751	147.3
[M+CH3COO]-	282.960401	182.8
[M+Na-2H]-	244.921216	141.8
[M]+	223.94600142	143.5
[M]-	223.94709858	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe