CID 23064734

67385-16-4

Structural Information

Molecular Formula

C₁₃H₂₂O₅

SMILES

CCC(COCC=C)(COC(=O)C)COC(=O)C

InChI

InChI=1S/C13H22O5/c1-5-7-16-8-13(6-2,9-17-11(3)14)10-18-12(4)15/h5H,1,6-10H2,2-4H3

InChIKey

RGFXTQUAWAGNQO-UHFFFAOYSA-N

Compound name

[2-(acetyloxymethyl)-2-(prop-2-enoxymethyl)butyl] acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6
Patents: 258.14673 Da
Monoisotopic Mass: 1.5
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]+	259.15401	160.7
[M+Na]+	281.13595	165.9
[M-H]-	257.13945	160.2
[M+NH4]+	276.18055	177.6
[M+K]+	297.10989	165.9
[M+H-H2O]+	241.14399	155.4
[M+HCOO]-	303.14493	180.6
[M+CH3COO]-	317.16058	196.1
[M+Na-2H]-	279.12140	162.8
[M]+	258.14618	168.0
[M]-	258.14728	168.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe