CID 211195

2-propylvaleric acid allyl ester

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CCCC(CCC)C(=O)OCC=C

InChI

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

InChIKey

JEBGJQHVDDOHIZ-UHFFFAOYSA-N

Compound name

prop-2-enyl 2-propylpentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 184.14633 Da
Monoisotopic Mass: 3.6
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	145.4
[M+Na]+	207.13555	154.5
[M+NH4]+	202.18015	152.1
[M+K]+	223.10949	148.8
[M-H]-	183.13905	143.9
[M+Na-2H]-	205.12100	147.4
[M]+	184.14578	146.0
[M]-	184.14688	146.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe