CID 92998

Piperitone oxide

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CC(C)C1CCC2(C(C1=O)O2)C

InChI

InChI=1S/C10H16O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h6-7,9H,4-5H2,1-3H3

InChIKey

IAFONZHDZMCORS-UHFFFAOYSA-N

Compound name

6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 157
Patents: 168.11504 Da
Monoisotopic Mass: 1.8
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]+	169.12232	137.4
[M+Na]+	191.10426	147.0
[M-H]-	167.10776	143.7
[M+NH4]+	186.14886	155.2
[M+K]+	207.07820	146.9
[M+H-H2O]+	151.11230	132.7
[M+HCOO]-	213.11324	155.4
[M+CH3COO]-	227.12889	184.6
[M+Na-2H]-	189.08971	143.6
[M]+	168.11449	140.7
[M]-	168.11559	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe