CID 116995

Phenyl 3-(chlorosulfonyl)benzenesulfonate

Structural Information

Molecular Formula
C12H9ClO5S2
SMILES
C1=CC=C(C=C1)OS(=O)(=O)C2=CC(=CC=C2)S(=O)(=O)Cl
InChI
InChI=1S/C12H9ClO5S2/c13-19(14,15)11-7-4-8-12(9-11)20(16,17)18-10-5-2-1-3-6-10/h1-9H
InChIKey
NQRLBRXJRGKEIF-UHFFFAOYSA-N
Compound name
phenyl 3-chlorosulfonylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.958 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.96528 170.7
[M+Na]+ 354.94722 183.6
[M+NH4]+ 349.99182 177.8
[M+K]+ 370.92116 174.3
[M-H]- 330.95072 172.4
[M+Na-2H]- 352.93267 178.0
[M]+ 331.95745 174.3
[M]- 331.95855 174.3
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.