CID 3042409

59687-48-8

Structural Information

Molecular Formula
C12H10O7S2
SMILES
C1=CC=C(C=C1)S(=O)(=O)OC2=CC(=C(C=C2)O)S(=O)(=O)O
InChI
InChI=1S/C12H10O7S2/c13-11-7-6-9(8-12(11)20(14,15)16)19-21(17,18)10-4-2-1-3-5-10/h1-8,13H,(H,14,15,16)
InChIKey
KNACOEPLPUATDV-UHFFFAOYSA-N
Compound name
5-(benzenesulfonyloxy)-2-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.9868 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.99408 169.4
[M+Na]+ 352.97602 177.5
[M-H]- 328.97952 173.4
[M+NH4]+ 348.02062 181.7
[M+K]+ 368.94996 172.5
[M+H-H2O]+ 312.98406 162.9
[M+HCOO]- 374.98500 179.7
[M+CH3COO]- 389.00065 194.7
[M+Na-2H]- 350.96147 174.6
[M]+ 329.98625 173.6
[M]- 329.98735 173.6
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.