CID 82593533

1-(oxetan-3-yl)ethan-1-one

Structural Information

Molecular Formula

C₅H₈O₂

SMILES

CC(=O)C1COC1

InChI

InChI=1S/C5H8O2/c1-4(6)5-2-7-3-5/h5H,2-3H2,1H3

InChIKey

HQHMVIUGJYTFRA-UHFFFAOYSA-N

Compound name

1-(oxetan-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 100.05243 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]+	101.059706	112.8
[M+Na]+	123.041648	118.8
[M-H]-	99.045154	117.3
[M+NH4]+	118.086253	128.3
[M+K]+	139.015588	123.6
[M+H-H2O]+	83.049690	103.5
[M+HCOO]-	145.050631	134.2
[M+CH3COO]-	159.066281	169.8
[M+Na-2H]-	121.027096	120.4
[M]+	100.05188142	121.7
[M]-	100.05297858	121.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe