CID 43388080

2-[(4-methanesulfonylphenyl)sulfanyl]benzoic acid

Structural Information

Molecular Formula
C14H12O4S2
SMILES
CS(=O)(=O)C1=CC=C(C=C1)SC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C14H12O4S2/c1-20(17,18)11-8-6-10(7-9-11)19-13-5-3-2-4-12(13)14(15)16/h2-9H,1H3,(H,15,16)
InChIKey
RCNODVTWXOKRAV-UHFFFAOYSA-N
Compound name
2-(4-methylsulfonylphenyl)sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.0177 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.02498 165.8
[M+Na]+ 331.00692 177.9
[M+NH4]+ 326.05152 173.1
[M+K]+ 346.98086 168.9
[M-H]- 307.01042 168.2
[M+Na-2H]- 328.99237 172.4
[M]+ 308.01715 169.2
[M]- 308.01825 169.2
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.