CID 341151

2,2'-dithiobis(5-methoxybenzoic acid)

Structural Information

Molecular Formula
C16H14O6S2
SMILES
COC1=CC(=C(C=C1)SSC2=C(C=C(C=C2)OC)C(=O)O)C(=O)O
InChI
InChI=1S/C16H14O6S2/c1-21-9-3-5-13(11(7-9)15(17)18)23-24-14-6-4-10(22-2)8-12(14)16(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20)
InChIKey
ZJLOCZITRJGCBN-UHFFFAOYSA-N
Compound name
2-[(2-carboxy-4-methoxyphenyl)disulfanyl]-5-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

59
Patents

366.0232 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.03048 177.8
[M+Na]+ 389.01242 184.3
[M-H]- 365.01592 181.5
[M+NH4]+ 384.05702 189.0
[M+K]+ 404.98636 179.3
[M+H-H2O]+ 349.02046 170.5
[M+HCOO]- 411.02140 187.0
[M+CH3COO]- 425.03705 208.6
[M+Na-2H]- 386.99787 175.9
[M]+ 366.02265 184.2
[M]- 366.02375 184.2
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