CID 462950

3-(m-tolyldisulfanyl)benzoic acid

Structural Information

Molecular Formula
C14H12O2S2
SMILES
CC1=CC(=CC=C1)SSC2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C14H12O2S2/c1-10-4-2-6-12(8-10)17-18-13-7-3-5-11(9-13)14(15)16/h2-9H,1H3,(H,15,16)
InChIKey
RITRUIGBSUNHLA-UHFFFAOYSA-N
Compound name
3-[(3-methylphenyl)disulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.02786 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.03514 157.3
[M+Na]+ 299.01708 165.4
[M-H]- 275.02058 162.7
[M+NH4]+ 294.06168 173.4
[M+K]+ 314.99102 159.1
[M+H-H2O]+ 259.02512 150.7
[M+HCOO]- 321.02606 169.0
[M+CH3COO]- 335.04171 194.2
[M+Na-2H]- 297.00253 157.8
[M]+ 276.02731 159.9
[M]- 276.02841 159.9
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.