CID 11083

Allethrolone

Structural Information

Molecular Formula

C₉H₁₂O₂

SMILES

CC1=C(C(=O)CC1O)CC=C

InChI

InChI=1S/C9H12O2/c1-3-4-7-6(2)8(10)5-9(7)11/h3,8,10H,1,4-5H2,2H3

InChIKey

KZYVOZABVXLALY-UHFFFAOYSA-N

Compound name

4-hydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 811
Patents: 152.08372 Da
Monoisotopic Mass: 0.4
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]+	153.090996	130.4
[M+Na]+	175.072938	139.6
[M-H]-	151.076444	133.2
[M+NH4]+	170.117543	153.3
[M+K]+	191.046878	137.0
[M+H-H2O]+	135.080980	126.3
[M+HCOO]-	197.081921	153.5
[M+CH3COO]-	211.097571	174.8
[M+Na-2H]-	173.058386	133.0
[M]+	152.08317142	130.3
[M]-	152.08426858	130.3

Literature stripe

literature stripe

Patent stripe

patents stripe