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 168.8
[M+Na]+ 354.94722 178.7
[M-H]- 330.95072 176.1
[M+NH4]+ 349.99182 183.7
[M+K]+ 370.92116 172.8
[M+H-H2O]+ 314.95526 163.2
[M+HCOO]- 376.95620 177.6
[M+CH3COO]- 390.97185 197.3
[M+Na-2H]- 352.93267 174.2
[M]+ 331.95745 175.6
[M]- 331.95855 175.6
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.