CID 20558

3,3-dimethyl-2-acetyloxirane

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

CC(=O)C1C(O1)(C)C

InChI

InChI=1S/C6H10O2/c1-4(7)5-6(2,3)8-5/h5H,1-3H3

InChIKey

NNQKVIBIXATSIX-UHFFFAOYSA-N

Compound name

1-(3,3-dimethyloxiran-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 120
Patents: 114.06808 Da
Monoisotopic Mass: 0.3
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	121.4
[M+Na]+	137.05730	132.2
[M-H]-	113.06080	127.7
[M+NH4]+	132.10190	140.3
[M+K]+	153.03124	133.4
[M+H-H2O]+	97.065340	117.3
[M+HCOO]-	159.06628	143.8
[M+CH3COO]-	173.08193	173.9
[M+Na-2H]-	135.04275	129.5
[M]+	114.06753	126.9
[M]-	114.06863	126.9

Literature stripe

literature stripe

Patent stripe

patents stripe