CID 8294

Linalyl acetate

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

CC(=CCCC(C)(C=C)OC(=O)C)C

InChI

InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3

InChIKey

UWKAYLJWKGQEPM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 198
References: 35071
Patents: 196.14633 Da
Monoisotopic Mass: 3.3
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]+	197.153606	147.3
[M+Na]+	219.135548	153.2
[M-H]-	195.139054	147.2
[M+NH4]+	214.180153	167.0
[M+K]+	235.109488	151.9
[M+H-H2O]+	179.143590	142.9
[M+HCOO]-	241.144531	166.8
[M+CH3COO]-	255.160181	187.1
[M+Na-2H]-	217.120996	149.7
[M]+	196.14578142	149.8
[M]-	196.14687858	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe