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

literature stripe

Patent stripe

patents stripe