CID 219955

4-chloro-benzenesulfonic acid phenyl ester

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
2
Annotation Hits

0
References

35
Patents

267.9961 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.00338 153.7
[M+Na]+ 290.98532 163.8
[M-H]- 266.98882 161.3
[M+NH4]+ 286.02992 171.5
[M+K]+ 306.95926 158.7
[M+H-H2O]+ 250.99336 147.9
[M+HCOO]- 312.99430 168.6
[M+CH3COO]- 327.00995 189.6
[M+Na-2H]- 288.97077 159.4
[M]+ 267.99555 159.2
[M]- 267.99665 159.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.