CID 83056

13025-07-5

Structural Information

Molecular Formula

C₁₁H₁₆O₅

SMILES

CCC(=O)C(=O)OCCCCOC(=O)C=C

InChI

InChI=1S/C11H16O5/c1-3-9(12)11(14)16-8-6-5-7-15-10(13)4-2/h4H,2-3,5-8H2,1H3

InChIKey

OQINFDKYEZTQMU-UHFFFAOYSA-N

Compound name

4-prop-2-enoyloxybutyl 2-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 228.09978 Da
Monoisotopic Mass: 1.7
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]+	229.10706	150.5
[M+Na]+	251.08900	156.2
[M-H]-	227.09250	150.3
[M+NH4]+	246.13360	168.4
[M+K]+	267.06294	156.1
[M+H-H2O]+	211.09704	145.0
[M+HCOO]-	273.09798	171.8
[M+CH3COO]-	287.11363	189.8
[M+Na-2H]-	249.07445	151.6
[M]+	228.09923	156.2
[M]-	228.10033	156.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe