CID 3010940

Chembl109569

Structural Information

Molecular Formula
C9H8O7
SMILES
CCOC(=O)C1=CC(=O)C(=C(O1)C(=O)O)O
InChI
InChI=1S/C9H8O7/c1-2-15-9(14)5-3-4(10)6(11)7(16-5)8(12)13/h3,11H,2H2,1H3,(H,12,13)
InChIKey
MEUFIPDIZUSGJE-UHFFFAOYSA-N
Compound name
6-ethoxycarbonyl-3-hydroxy-4-oxopyran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

228.02701 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.03429 140.4
[M+Na]+ 251.01623 149.6
[M-H]- 227.01973 143.1
[M+NH4]+ 246.06083 155.9
[M+K]+ 266.99017 150.0
[M+H-H2O]+ 211.02427 134.7
[M+HCOO]- 273.02521 161.1
[M+CH3COO]- 287.04086 183.6
[M+Na-2H]- 249.00168 144.4
[M]+ 228.02646 145.1
[M]- 228.02756 145.1
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.