CID 21134279

Jasmine ketolactone

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

C/1COC(=O)CC2CCC(=O)C2C/C=C1

InChI

InChI=1S/C12H16O3/c13-11-6-5-9-8-12(14)15-7-3-1-2-4-10(9)11/h1-2,9-10H,3-8H2/b2-1-

InChIKey

DINQMNROFIPFOH-UPHRSURJSA-N

Compound name

(6Z)-1,4,5,8,8a,10,11,11a-octahydrocyclopenta[d]oxecine-2,9-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 208.10994 Da
Monoisotopic Mass: 1.3
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]+	209.117216	141.1
[M+Na]+	231.099158	147.2
[M-H]-	207.102664	143.1
[M+NH4]+	226.143763	158.8
[M+K]+	247.073098	147.1
[M+H-H2O]+	191.107200	139.3
[M+HCOO]-	253.108141	159.3
[M+CH3COO]-	267.123791	179.9
[M+Na-2H]-	229.084606	144.0
[M]+	208.10939142	135.7
[M]-	208.11048858	135.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe