CID 3042411

59687-50-2

Structural Information

Molecular Formula
C12H9ClO7S2
SMILES
C1=CC(=CC=C1S(=O)(=O)OC2=CC(=C(C=C2)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C12H9ClO7S2/c13-8-1-4-10(5-2-8)22(18,19)20-9-3-6-11(14)12(7-9)21(15,16)17/h1-7,14H,(H,15,16,17)
InChIKey
ZAQDDAXGDLSLTA-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)sulfonyloxy-2-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.9478 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.95508 172.3
[M+Na]+ 386.93702 181.6
[M-H]- 362.94052 177.1
[M+NH4]+ 381.98162 184.6
[M+K]+ 402.91096 175.6
[M+H-H2O]+ 346.94506 167.3
[M+HCOO]- 408.94600 178.4
[M+CH3COO]- 422.96165 199.6
[M+Na-2H]- 384.92247 177.0
[M]+ 363.94725 179.0
[M]- 363.94835 179.0
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.