CID 257133

2-ethoxycarbonyl-4-hydroxy-2-methylbutyric acid gamma-lactone

Structural Information

Molecular Formula

C₈H₁₂O₄

SMILES

CCOC(=O)C1(CCOC1=O)C

InChI

InChI=1S/C8H12O4/c1-3-11-6(9)8(2)4-5-12-7(8)10/h3-5H2,1-2H3

InChIKey

ULLFIHABLDWXKW-UHFFFAOYSA-N

Compound name

ethyl 3-methyl-2-oxooxolane-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 172.07356 Da
Monoisotopic Mass: 1.0
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]+	173.080836	133.0
[M+Na]+	195.062778	140.8
[M-H]-	171.066284	137.4
[M+NH4]+	190.107383	155.8
[M+K]+	211.036718	142.1
[M+H-H2O]+	155.070820	129.3
[M+HCOO]-	217.071761	155.1
[M+CH3COO]-	231.087411	176.3
[M+Na-2H]-	193.048226	138.3
[M]+	172.07301142	135.4
[M]-	172.07410858	135.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe