CID 90353

Ethyl 5-hydroxy-6-methyl-4-oxo-4h-pyran-2-carboxylate

Structural Information

Molecular Formula

C₉H₁₀O₅

SMILES

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

InChI

InChI=1S/C9H10O5/c1-3-13-9(12)7-4-6(10)8(11)5(2)14-7/h4,11H,3H2,1-2H3

InChIKey

LXHGALLQKKIMAZ-UHFFFAOYSA-N

Compound name

ethyl 5-hydroxy-6-methyl-4-oxopyran-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 198.05283 Da
Monoisotopic Mass: 0.8
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]+	199.060106	135.9
[M+Na]+	221.042048	145.9
[M-H]-	197.045554	140.1
[M+NH4]+	216.086653	153.9
[M+K]+	237.015988	146.2
[M+H-H2O]+	181.050090	130.6
[M+HCOO]-	243.051031	158.7
[M+CH3COO]-	257.066681	181.2
[M+Na-2H]-	219.027496	141.6
[M]+	198.05228142	141.0
[M]-	198.05337858	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe