CID 74562

5,5'-thiodisalicylic acid

Structural Information

Molecular Formula
C14H10O6S
SMILES
C1=CC(=C(C=C1SC2=CC(=C(C=C2)O)C(=O)O)C(=O)O)O
InChI
InChI=1S/C14H10O6S/c15-11-3-1-7(5-9(11)13(17)18)21-8-2-4-12(16)10(6-8)14(19)20/h1-6,15-16H,(H,17,18)(H,19,20)
InChIKey
DWMJRSPNFCPIQN-UHFFFAOYSA-N
Compound name
5-(3-carboxy-4-hydroxyphenyl)sulfanyl-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

704
Patents

306.0198 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.02708 163.8
[M+Na]+ 329.00902 171.0
[M-H]- 305.01252 165.9
[M+NH4]+ 324.05362 176.1
[M+K]+ 344.98296 166.4
[M+H-H2O]+ 289.01706 157.3
[M+HCOO]- 351.01800 176.3
[M+CH3COO]- 365.03365 194.2
[M+Na-2H]- 326.99447 162.9
[M]+ 306.01925 165.3
[M]- 306.02035 165.3
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