CID 56936043

Buibuilactone

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

CCCCCC/C=C\[C@H]1CCC(=O)O1

InChI

InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h7-8,11H,2-6,9-10H2,1H3/b8-7-/t11-/m0/s1

InChIKey

ADZMLQKJPQFTIS-TVRMLOFPSA-N

Compound name

(5R)-5-[(Z)-oct-1-enyl]oxolan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 52
Patents: 196.14633 Da
Monoisotopic Mass: 3.7
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	147.6
[M+Na]+	219.13555	153.2
[M-H]-	195.13905	150.8
[M+NH4]+	214.18015	167.6
[M+K]+	235.10949	151.9
[M+H-H2O]+	179.14359	142.2
[M+HCOO]-	241.14453	168.9
[M+CH3COO]-	255.16018	184.0
[M+Na-2H]-	217.12100	150.3
[M]+	196.14578	148.8
[M]-	196.14688	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe