CID 440748

Q42403269

Structural Information

Molecular Formula
C9H9NO6
SMILES
C1=C(NC(=O)C(C1=O)CCC(=O)O)C(=O)O
InChI
InChI=1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3-4H,1-2H2,(H,10,14)(H,12,13)(H,15,16)
InChIKey
ULXCSAHGKRUKML-UHFFFAOYSA-N
Compound name
5-(2-carboxyethyl)-4,6-dioxo-1H-pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.04298 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.050256 143.9
[M+Na]+ 250.032198 150.9
[M-H]- 226.035704 142.2
[M+NH4]+ 245.076803 158.3
[M+K]+ 266.006138 148.6
[M+H-H2O]+ 210.040240 138.2
[M+HCOO]- 272.041181 159.7
[M+CH3COO]- 286.056831 182.2
[M+Na-2H]- 248.017646 144.5
[M]+ 227.04243142 141.7
[M]- 227.04352858 141.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.