CID 8409

2,2'-dithiodibenzoic acid

Structural Information

Molecular Formula
C14H10O4S2
SMILES
C1=CC=C(C(=C1)C(=O)O)SSC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C14H10O4S2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18)
InChIKey
LBEMXJWGHIEXRA-UHFFFAOYSA-N
Compound name
2-[(2-carboxyphenyl)disulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

29
References

1577
Patents

306.00204 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.00932 164.0
[M+Na]+ 328.99126 170.8
[M-H]- 304.99476 167.7
[M+NH4]+ 324.03586 177.6
[M+K]+ 344.96520 164.7
[M+H-H2O]+ 288.99930 157.4
[M+HCOO]- 351.00024 173.7
[M+CH3COO]- 365.01589 196.0
[M+Na-2H]- 326.97671 163.7
[M]+ 306.00149 166.2
[M]- 306.00259 166.2
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