CID 1066

Quinolinic acid

Structural Information

Molecular Formula
C7H5NO4
SMILES
C1=CC(=C(N=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
InChIKey
GJAWHXHKYYXBSV-UHFFFAOYSA-N
Compound name
pyridine-2,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

2474
References

22210
Patents

167.02185 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.029126 129.8
[M+Na]+ 190.011068 138.0
[M-H]- 166.014574 129.9
[M+NH4]+ 185.055673 147.3
[M+K]+ 205.985008 136.5
[M+H-H2O]+ 150.019110 123.9
[M+HCOO]- 212.020051 150.0
[M+CH3COO]- 226.035701 172.1
[M+Na-2H]- 187.996516 135.0
[M]+ 167.02130142 129.2
[M]- 167.02239858 129.2
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