CID 334892

1234-18-0

Structural Information

Molecular Formula
C14H10O6S2
SMILES
C1=CC(=CC(=C1)SS(=O)(=O)C2=CC=CC(=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C14H10O6S2/c15-13(16)9-3-1-5-11(7-9)21-22(19,20)12-6-2-4-10(8-12)14(17)18/h1-8H,(H,15,16)(H,17,18)
InChIKey
ZLXBDOQCIJHJQV-UHFFFAOYSA-N
Compound name
3-(3-carboxyphenyl)sulfonylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.99188 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.99916 171.5
[M+Na]+ 360.98110 178.2
[M-H]- 336.98460 175.1
[M+NH4]+ 356.02570 183.3
[M+K]+ 376.95504 172.8
[M+H-H2O]+ 320.98914 164.8
[M+HCOO]- 382.99008 180.4
[M+CH3COO]- 397.00573 199.4
[M+Na-2H]- 358.96655 172.7
[M]+ 337.99133 174.5
[M]- 337.99243 174.5
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

No patent data available for this compound.