CID 30247

Lavandulyl acetate

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

CC(=CCC(COC(=O)C)C(=C)C)C

InChI

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

InChIKey

HYNGAVZPWWXQIU-UHFFFAOYSA-N

Compound name

(5-methyl-2-prop-1-en-2-ylhex-4-enyl) acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 16
References: 902
Patents: 196.14633 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]+	197.153606	148.3
[M+Na]+	219.135548	153.4
[M-H]-	195.139054	148.1
[M+NH4]+	214.180153	167.8
[M+K]+	235.109488	152.6
[M+H-H2O]+	179.143590	143.4
[M+HCOO]-	241.144531	167.4
[M+CH3COO]-	255.160181	188.6
[M+Na-2H]-	217.120996	147.4
[M]+	196.14578142	150.0
[M]-	196.14687858	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe