CID 108533

Citronellene lactone

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

CC(CCC=C(C)C)C1CCC(=O)O1

InChI

InChI=1S/C12H20O2/c1-9(2)5-4-6-10(3)11-7-8-12(13)14-11/h5,10-11H,4,6-8H2,1-3H3

InChIKey

BSLAGKJAUWCLKK-UHFFFAOYSA-N

Compound name

5-(6-methylhept-5-en-2-yl)oxolan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 52
Patents: 196.14633 Da
Monoisotopic Mass: 3.4
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	153.7
[M-H]-	195.13905	152.0
[M+NH4]+	214.18015	168.5
[M+K]+	235.10949	153.3
[M+H-H2O]+	179.14359	143.4
[M+HCOO]-	241.14453	167.9
[M+CH3COO]-	255.16018	185.6
[M+Na-2H]-	217.12100	148.8
[M]+	196.14578	148.5
[M]-	196.14688	148.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe