CID 3010941

Chembl110021

Structural Information

Molecular Formula

C₁₁H₁₂O₇

SMILES

CCOC(=O)C1=CC(=O)C(=C(O1)C(=O)OCC)O

InChI

InChI=1S/C11H12O7/c1-3-16-10(14)7-5-6(12)8(13)9(18-7)11(15)17-4-2/h5,13H,3-4H2,1-2H3

InChIKey

CWZGQDOSIVDCEJ-UHFFFAOYSA-N

Compound name

diethyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 256.0583 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	257.06558	149.1
[M+Na]+	279.04752	157.9
[M-H]-	255.05102	152.9
[M+NH4]+	274.09212	164.4
[M+K]+	295.02146	158.9
[M+H-H2O]+	239.05556	143.0
[M+HCOO]-	301.05650	170.7
[M+CH3COO]-	315.07215	191.3
[M+Na-2H]-	277.03297	152.7
[M]+	256.05775	156.4
[M]-	256.05885	156.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.