CID 10726076

5-(carboxymethyl)pyridine-2-carboxylic acid

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]+ 182.044776 134.4
[M+Na]+ 204.026718 142.2
[M-H]- 180.030224 134.4
[M+NH4]+ 199.071323 151.4
[M+K]+ 220.000658 140.5
[M+H-H2O]+ 164.034760 128.3
[M+HCOO]- 226.035701 154.3
[M+CH3COO]- 240.051351 175.2
[M+Na-2H]- 202.012166 139.1
[M]+ 181.03695142 134.2
[M]- 181.03804858 134.2
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

No patent data available for this compound.