CID 12741185

4-chlorophenyl chloranesulfonate

Structural Information

Molecular Formula

C₆H₄Cl₂O₃S

SMILES

C1=CC(=CC=C1OS(=O)(=O)Cl)Cl

InChI

InChI=1S/C6H4Cl2O3S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H

InChIKey

BKVUMYOQSQOQMN-UHFFFAOYSA-N

Compound name

1-chloro-4-chlorosulfonyloxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 225.92583 Da
Monoisotopic Mass: 2.9
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]+	226.93311	136.9
[M+Na]+	248.91505	148.1
[M-H]-	224.91855	141.3
[M+NH4]+	243.95965	157.1
[M+K]+	264.88899	143.6
[M+H-H2O]+	208.92309	133.9
[M+HCOO]-	270.92403	147.1
[M+CH3COO]-	284.93968	180.7
[M+Na-2H]-	246.90050	142.3
[M]+	225.92528	143.3
[M]-	225.92638	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe