CID 20219

Allyl octanoate

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CCCCCCCC(=O)OCC=C

InChI

InChI=1S/C11H20O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4H,2-3,5-10H2,1H3

InChIKey

PZGMUSDNQDCNAG-UHFFFAOYSA-N

Compound name

prop-2-enyl octanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 2
References: 3655
Patents: 184.14633 Da
Monoisotopic Mass: 3.8
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]+	185.15361	145.3
[M+Na]+	207.13555	151.0
[M-H]-	183.13905	144.9
[M+NH4]+	202.18015	165.4
[M+K]+	223.10949	149.7
[M+H-H2O]+	167.14359	140.1
[M+HCOO]-	229.14453	167.5
[M+CH3COO]-	243.16018	184.6
[M+Na-2H]-	205.12100	148.6
[M]+	184.14578	149.4
[M]-	184.14688	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe