CID 162446

Deisopropylngaione

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CC(=O)C[C@]1(CC[C@H](O1)C2=COC=C2)C

InChI

InChI=1S/C12H16O3/c1-9(13)7-12(2)5-3-11(15-12)10-4-6-14-8-10/h4,6,8,11H,3,5,7H2,1-2H3/t11-,12+/m0/s1

InChIKey

YKWSUSNJLLZKDK-NWDGAFQWSA-N

Compound name

1-[(2R,5S)-5-(furan-3-yl)-2-methyloxolan-2-yl]propan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 208.10994 Da
Monoisotopic Mass: 1.1
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	145.4
[M+Na]+	231.099158	152.6
[M-H]-	207.102664	153.4
[M+NH4]+	226.143763	166.9
[M+K]+	247.073098	153.4
[M+H-H2O]+	191.107200	141.4
[M+HCOO]-	253.108141	167.1
[M+CH3COO]-	267.123791	183.9
[M+Na-2H]-	229.084606	149.0
[M]+	208.10939142	147.4
[M]-	208.11048858	147.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.