CID 14385159

122061-03-4

Structural Information

Molecular Formula

C₈H₁₂O₄

SMILES

CCOC(=O)C1C(=O)CCCO1

InChI

InChI=1S/C8H12O4/c1-2-11-8(10)7-6(9)4-3-5-12-7/h7H,2-5H2,1H3

InChIKey

NDFQAZPUWNIQNX-UHFFFAOYSA-N

Compound name

ethyl 3-oxooxane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 172.07356 Da
Monoisotopic Mass: 0.5
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	133.9
[M+Na]+	195.062778	139.9
[M-H]-	171.066284	137.7
[M+NH4]+	190.107383	152.8
[M+K]+	211.036718	141.2
[M+H-H2O]+	155.070820	128.4
[M+HCOO]-	217.071761	153.9
[M+CH3COO]-	231.087411	177.1
[M+Na-2H]-	193.048226	139.0
[M]+	172.07301142	133.9
[M]-	172.07410858	133.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe