CID 524254

Artemisyl acetate

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

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

InChI

InChI=1S/C12H20O2/c1-7-12(5,6)11(8-9(2)3)14-10(4)13/h7-8,11H,1H2,2-6H3

InChIKey

NGIKFWJEQGLTBM-UHFFFAOYSA-N

Compound name

3,3,6-trimethylhepta-1,5-dien-4-yl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
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]+	197.15361	148.6
[M+Na]+	219.13555	157.0
[M+NH4]+	214.18015	154.6
[M+K]+	235.10949	153.1
[M-H]-	195.13905	146.0
[M+Na-2H]-	217.12100	149.8
[M]+	196.14578	148.8
[M]-	196.14688	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe