CID 681885

4433-01-6

Structural Information

Molecular Formula
C12H8N2O4
SMILES
C1=CC(=C(N=C1)C2=C(C=CC=N2)C(=O)O)C(=O)O
InChI
InChI=1S/C12H8N2O4/c15-11(16)7-3-1-5-13-9(7)10-8(12(17)18)4-2-6-14-10/h1-6H,(H,15,16)(H,17,18)
InChIKey
KNVZVRWMLMPTTJ-UHFFFAOYSA-N
Compound name
2-(3-carboxy-2-pyridinyl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

346
Patents

244.0484 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.055676 150.6
[M+Na]+ 267.037618 158.7
[M-H]- 243.041124 152.6
[M+NH4]+ 262.082223 163.4
[M+K]+ 283.011558 155.3
[M+H-H2O]+ 227.045660 142.3
[M+HCOO]- 289.046601 169.2
[M+CH3COO]- 303.062251 187.3
[M+Na-2H]- 265.023066 155.2
[M]+ 244.04785142 150.1
[M]- 244.04894858 150.1
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

patents stripe