CID 14666555

127956-11-0

Structural Information

Molecular Formula

C₇H₁₀O₄

SMILES

COC(=O)C1COCCC1=O

InChI

InChI=1S/C7H10O4/c1-10-7(9)5-4-11-3-2-6(5)8/h5H,2-4H2,1H3

InChIKey

SOWMVLQIMWETEK-UHFFFAOYSA-N

Compound name

methyl 4-oxooxane-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 184
Patents: 158.0579 Da
Monoisotopic Mass: -0.3
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]+	159.06518	130.8
[M+Na]+	181.04712	141.0
[M+NH4]+	176.09172	138.1
[M+K]+	197.02106	137.2
[M-H]-	157.05062	132.3
[M+Na-2H]-	179.03257	134.3
[M]+	158.05735	132.3
[M]-	158.05845	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe