CID 120057

Octenyl succinate

Structural Information

Molecular Formula

C₁₂H₂₀O₄

SMILES

C=CCCCCCCOC(=O)CCC(=O)O

InChI

InChI=1S/C12H20O4/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14/h2H,1,3-10H2,(H,13,14)

InChIKey

GUOCOOQWZHQBJI-UHFFFAOYSA-N

Compound name

4-oct-7-enoxy-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 66
References: 11192
Patents: 228.13615 Da
Monoisotopic Mass: 2.5
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]+	229.14343	155.0
[M+Na]+	251.12537	159.7
[M-H]-	227.12887	152.9
[M+NH4]+	246.16997	172.2
[M+K]+	267.09931	158.0
[M+H-H2O]+	211.13341	149.4
[M+HCOO]-	273.13435	174.9
[M+CH3COO]-	287.15000	188.9
[M+Na-2H]-	249.11082	155.9
[M]+	228.13560	159.0
[M]-	228.13670	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe