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]+ 182.04478 134.4
[M+Na]+ 204.02672 142.2
[M-H]- 180.03022 134.4
[M+NH4]+ 199.07132 151.4
[M+K]+ 220.00066 140.5
[M+H-H2O]+ 164.03476 128.3
[M+HCOO]- 226.03570 154.3
[M+CH3COO]- 240.05135 175.2
[M+Na-2H]- 202.01217 139.1
[M]+ 181.03695 134.2
[M]- 181.03805 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.