CID 53471822

Schembl11121411

Structural Information

Molecular Formula

C₁₄H₂₀O₇

SMILES

CC(=O)CC(=O)OCC(COCC=C)OC(=O)CC(=O)C

InChI

InChI=1S/C14H20O7/c1-4-5-19-8-12(21-14(18)7-11(3)16)9-20-13(17)6-10(2)15/h4,12H,1,5-9H2,2-3H3

InChIKey

OIXNSZFKABMIDN-UHFFFAOYSA-N

Compound name

[2-(3-oxobutanoyloxy)-3-prop-2-enoxypropyl] 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 300.1209 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]+	301.128176	166.7
[M+Na]+	323.110118	170.8
[M-H]-	299.113624	166.0
[M+NH4]+	318.154723	185.6
[M+K]+	339.084058	171.6
[M+H-H2O]+	283.118160	160.6
[M+HCOO]-	345.119101	185.0
[M+CH3COO]-	359.134751	203.8
[M+Na-2H]-	321.095566	164.2
[M]+	300.12035142	174.5
[M]-	300.12144858	174.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe