CID 110785

3-hexanone, 4,5-epoxy-

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

CCC(=O)C1C(O1)C

InChI

InChI=1S/C6H10O2/c1-3-5(7)6-4(2)8-6/h4,6H,3H2,1-2H3

InChIKey

AYDFAMFONQBYIC-UHFFFAOYSA-N

Compound name

1-(3-methyloxiran-2-yl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 3
Patents: 114.06808 Da
Monoisotopic Mass: 0.5
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]+	115.075356	122.0
[M+Na]+	137.057298	132.3
[M-H]-	113.060804	128.0
[M+NH4]+	132.101903	139.0
[M+K]+	153.031238	132.5
[M+H-H2O]+	97.065340	116.6
[M+HCOO]-	159.066281	144.8
[M+CH3COO]-	173.081931	174.3
[M+Na-2H]-	135.042746	129.0
[M]+	114.06753142	127.1
[M]-	114.06862858	127.1

Literature stripe

literature stripe

Patent stripe

patents stripe