CID 409137

4,4'-thiodibenzenesulfonic acid

Structural Information

Molecular Formula
C12H10O6S3
SMILES
C1=CC(=CC=C1SC2=CC=C(C=C2)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C12H10O6S3/c13-20(14,15)11-5-1-9(2-6-11)19-10-3-7-12(8-4-10)21(16,17)18/h1-8H,(H,13,14,15)(H,16,17,18)
InChIKey
MSSOQDMBUKCNTK-UHFFFAOYSA-N
Compound name
4-(4-sulfophenyl)sulfanylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

345.96396 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.97124 175.2
[M+Na]+ 368.95318 182.9
[M-H]- 344.95668 177.9
[M+NH4]+ 363.99778 186.6
[M+K]+ 384.92712 175.0
[M+H-H2O]+ 328.96122 168.8
[M+HCOO]- 390.96216 179.6
[M+CH3COO]- 404.97781 197.8
[M+Na-2H]- 366.93863 179.4
[M]+ 345.96341 177.1
[M]- 345.96451 177.1
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.