CID 219955

Phenyl 4-chlorobenzenesulfonate

Structural Information

Molecular Formula

C₁₂H₉ClO₃S

SMILES

C1=CC=C(C=C1)OS(=O)(=O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C12H9ClO3S/c13-10-6-8-12(9-7-10)17(14,15)16-11-4-2-1-3-5-11/h1-9H

InChIKey

FQIJSBUGQPNMQA-UHFFFAOYSA-N

Compound name

phenyl 4-chlorobenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 267.9961 Da
Monoisotopic Mass: 3.7
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]+	269.00338	155.1
[M+Na]+	290.98532	170.4
[M+NH4]+	286.02992	164.2
[M+K]+	306.95926	160.9
[M-H]-	266.98882	159.0
[M+Na-2H]-	288.97077	164.7
[M]+	267.99555	159.3
[M]-	267.99665	159.3

Literature stripe

literature stripe

Patent stripe

patents stripe