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 166.0
[M+Na]+ 331.00692 174.2
[M-H]- 307.01042 171.4
[M+NH4]+ 326.05152 180.5
[M+K]+ 346.98086 168.3
[M+H-H2O]+ 291.01496 159.4
[M+HCOO]- 353.01590 177.0
[M+CH3COO]- 367.03155 197.2
[M+Na-2H]- 328.99237 167.7
[M]+ 308.01715 169.4
[M]- 308.01825 169.4
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.