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: 39
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	146.5
[M+Na]+	219.135548	152.2
[M-H]-	195.139054	146.6
[M+NH4]+	214.180153	166.2
[M+K]+	235.109488	151.4
[M+H-H2O]+	179.143590	142.3
[M+HCOO]-	241.144531	165.1
[M+CH3COO]-	255.160181	188.0
[M+Na-2H]-	217.120996	147.8
[M]+	196.14578142	148.4
[M]-	196.14687858	148.4

Literature stripe

literature stripe

Patent stripe

patents stripe