CID 61098

Linalyl propionate

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

CCC(=O)OC(C)(CCC=C(C)C)C=C

InChI

InChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3

InChIKey

WAQIIHCCEMGYKP-UHFFFAOYSA-N

Compound name

3,7-dimethylocta-1,6-dien-3-yl propanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 4
References: 1272
Patents: 210.16199 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]+	211.16927	153.1
[M+Na]+	233.15121	161.6
[M+NH4]+	228.19581	159.0
[M+K]+	249.12515	156.6
[M-H]-	209.15471	150.7
[M+Na-2H]-	231.13666	154.4
[M]+	210.16144	153.4
[M]-	210.16254	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe