CID 15748566

1322-13-0

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CCCCCC(CC)OC(=O)C=C

InChI

InChI=1S/C11H20O2/c1-4-7-8-9-10(5-2)13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3

InChIKey

DNPFOADIPJWGQH-UHFFFAOYSA-N

Compound name

octan-3-yl prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 12377
Patents: 184.14633 Da
Monoisotopic Mass: 4.0
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	145.6
[M+Na]+	207.13555	151.1
[M-H]-	183.13905	145.3
[M+NH4]+	202.18015	165.6
[M+K]+	223.10949	150.2
[M+H-H2O]+	167.14359	140.5
[M+HCOO]-	229.14453	166.8
[M+CH3COO]-	243.16018	185.4
[M+Na-2H]-	205.12100	147.6
[M]+	184.14578	149.0
[M]-	184.14688	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe