CID 25121

Isophorone oxide

Structural Information

Molecular Formula

C₉H₁₄O₂

SMILES

CC1(CC(=O)C2C(C1)(O2)C)C

InChI

InChI=1S/C9H14O2/c1-8(2)4-6(10)7-9(3,5-8)11-7/h7H,4-5H2,1-3H3

InChIKey

ROTNQFPVXVZSRL-UHFFFAOYSA-N

Compound name

4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 377
Patents: 154.09938 Da
Monoisotopic Mass: 1.2
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]+	155.106656	133.2
[M+Na]+	177.088598	144.2
[M-H]-	153.092104	140.0
[M+NH4]+	172.133203	153.5
[M+K]+	193.062538	144.9
[M+H-H2O]+	137.096640	129.6
[M+HCOO]-	199.097581	152.1
[M+CH3COO]-	213.113231	180.7
[M+Na-2H]-	175.074046	142.2
[M]+	154.09883142	137.3
[M]-	154.09992858	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe