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: 49
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]+	197.153606	148.6
[M+Na]+	219.135548	153.7
[M-H]-	195.139054	152.0
[M+NH4]+	214.180153	168.5
[M+K]+	235.109488	153.3
[M+H-H2O]+	179.143590	143.4
[M+HCOO]-	241.144531	167.9
[M+CH3COO]-	255.160181	185.6
[M+Na-2H]-	217.120996	148.8
[M]+	196.14578142	148.5
[M]-	196.14687858	148.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe