CID 14235

Myrcenyl acetate

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

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

InChI

InChI=1S/C12H20O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6H,1-2,7-9H2,3-5H3

InChIKey

DCXXKSXLKWAZNO-UHFFFAOYSA-N

Compound name

(2-methyl-6-methylideneoct-7-en-2-yl) acetate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 1730
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	147.1
[M+Na]+	219.13555	152.9
[M-H]-	195.13905	147.0
[M+NH4]+	214.18015	166.7
[M+K]+	235.10949	151.6
[M+H-H2O]+	179.14359	142.7
[M+HCOO]-	241.14453	166.6
[M+CH3COO]-	255.16018	187.8
[M+Na-2H]-	217.12100	149.5
[M]+	196.14578	149.7
[M]-	196.14688	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe