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-carboxy-2-pyridinyl)disulfanyl]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

27
References

475
Patents

307.99255 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.999826 162.2
[M+Na]+ 330.981768 170.0
[M-H]- 306.985274 163.5
[M+NH4]+ 326.026373 173.1
[M+K]+ 346.955708 163.8
[M+H-H2O]+ 290.989810 154.8
[M+HCOO]- 352.990751 170.2
[M+CH3COO]- 367.006401 195.5
[M+Na-2H]- 328.967216 162.8
[M]+ 307.99200142 164.5
[M]- 307.99309858 164.5
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