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

2
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]+	115.07536	122.0
[M+Na]+	137.05730	132.3
[M-H]-	113.06080	128.0
[M+NH4]+	132.10190	139.0
[M+K]+	153.03124	132.5
[M+H-H2O]+	97.065340	116.6
[M+HCOO]-	159.06628	144.8
[M+CH3COO]-	173.08193	174.3
[M+Na-2H]-	135.04275	129.0
[M]+	114.06753	127.1
[M]-	114.06863	127.1

Literature stripe

literature stripe

Patent stripe

patents stripe