CID 3080554

Homoquinolinic acid

Structural Information

Molecular Formula
C8H7NO4
SMILES
C1=CC(=C(N=C1)C(=O)O)CC(=O)O
InChI
InChI=1S/C8H7NO4/c10-6(11)4-5-2-1-3-9-7(5)8(12)13/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKey
HQPMJFFEXJELOQ-UHFFFAOYSA-N
Compound name
3-(carboxymethyl)pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

114
Patents

181.0375 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.04478 136.0
[M+Na]+ 204.02672 146.6
[M+NH4]+ 199.07132 141.7
[M+K]+ 220.00066 143.5
[M-H]- 180.03022 134.5
[M+Na-2H]- 202.01217 140.2
[M]+ 181.03695 136.6
[M]- 181.03805 136.6
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