CID 85040

6,6'-dithiodinicotinic acid

Structural Information

Molecular Formula
C12H8N2O4S2
SMILES
C1=CC(=NC=C1C(=O)O)SSC2=NC=C(C=C2)C(=O)O
InChI
InChI=1S/C12H8N2O4S2/c15-11(16)7-1-3-9(13-5-7)19-20-10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18)
InChIKey
GSASOFRDSIKDSN-UHFFFAOYSA-N
Compound name
6-[(5-carboxypyridin-2-yl)disulfanyl]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

27
References

435
Patents

307.99255 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.99983 162.5
[M+Na]+ 330.98177 174.0
[M+NH4]+ 326.02637 168.5
[M+K]+ 346.95571 166.2
[M-H]- 306.98527 163.5
[M+Na-2H]- 328.96722 168.0
[M]+ 307.99200 165.1
[M]- 307.99310 165.1
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.