CID 10726076

Chembl168009

Structural Information

Molecular Formula
C8H7NO4
SMILES
C1=CC(=NC=C1CC(=O)O)C(=O)O
InChI
InChI=1S/C8H7NO4/c10-7(11)3-5-1-2-6(8(12)13)9-4-5/h1-2,4H,3H2,(H,10,11)(H,12,13)
InChIKey
NMJUBBSOQYKXID-UHFFFAOYSA-N
Compound name
5-(carboxymethyl)pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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

No patent data available for this compound.