CID 1549026

Geranyl acetate

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

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

InChI

InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+

InChIKey

HIGQPQRQIQDZMP-DHZHZOJOSA-N

Compound name

[(2E)-3,7-dimethylocta-2,6-dienyl] acetate

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 158
References: 26370
Patents: 196.14633 Da
Monoisotopic Mass: 3.5
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	148.8
[M+Na]+	219.13555	154.2
[M-H]-	195.13905	148.6
[M+NH4]+	214.18015	168.4
[M+K]+	235.10949	152.9
[M+H-H2O]+	179.14359	143.8
[M+HCOO]-	241.14453	168.9
[M+CH3COO]-	255.16018	187.0
[M+Na-2H]-	217.12100	149.2
[M]+	196.14578	151.1
[M]-	196.14688	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe