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]+ 228.05026 143.9
[M+Na]+ 250.03220 150.9
[M-H]- 226.03570 142.2
[M+NH4]+ 245.07680 158.3
[M+K]+ 266.00614 148.6
[M+H-H2O]+ 210.04024 138.2
[M+HCOO]- 272.04118 159.7
[M+CH3COO]- 286.05683 182.2
[M+Na-2H]- 248.01765 144.5
[M]+ 227.04243 141.7
[M]- 227.04353 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.