CID 92784

Sabinaketone

Structural Information

Molecular Formula

C₉H₁₄O

SMILES

CC(C)C12CCC(=O)C1C2

InChI

InChI=1S/C9H14O/c1-6(2)9-4-3-8(10)7(9)5-9/h6-7H,3-5H2,1-2H3

InChIKey

MDDYCNAAAZKNAJ-UHFFFAOYSA-N

Compound name

5-propan-2-ylbicyclo[3.1.0]hexan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 42
Patents: 138.10446 Da
Monoisotopic Mass: 1.6
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]+	139.111736	130.6
[M+Na]+	161.093678	140.6
[M-H]-	137.097184	136.2
[M+NH4]+	156.138283	152.2
[M+K]+	177.067618	138.7
[M+H-H2O]+	121.101720	126.7
[M+HCOO]-	183.102661	151.7
[M+CH3COO]-	197.118311	178.5
[M+Na-2H]-	159.079126	135.8
[M]+	138.10391142	133.0
[M]-	138.10500858	133.0

Literature stripe

literature stripe

Patent stripe

patents stripe