CID 16821

Gamma-dodecalactone

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCCCCCCCC1CCC(=O)O1

InChI

InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3

InChIKey

WGPCZPLRVAWXPW-UHFFFAOYSA-N

Compound name

5-octyloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 21
References: 4340
Patents: 198.16199 Da
Monoisotopic Mass: 3.8
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]+	199.16927	148.8
[M+Na]+	221.15121	154.0
[M-H]-	197.15471	151.9
[M+NH4]+	216.19581	168.7
[M+K]+	237.12515	153.2
[M+H-H2O]+	181.15925	143.2
[M+HCOO]-	243.16019	169.8
[M+CH3COO]-	257.17584	185.5
[M+Na-2H]-	219.13666	151.4
[M]+	198.16144	150.7
[M]-	198.16254	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe