CID 53484290

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

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

CC(=O)CC1COC1

InChI

InChI=1S/C6H10O2/c1-5(7)2-6-3-8-4-6/h6H,2-4H2,1H3

InChIKey

BDJGRLUDPHSZMT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 114.06808 Da
Monoisotopic Mass: -0.2
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]+	115.07536	117.7
[M+Na]+	137.05730	123.3
[M-H]-	113.06080	121.9
[M+NH4]+	132.10190	132.6
[M+K]+	153.03124	127.8
[M+H-H2O]+	97.065340	108.2
[M+HCOO]-	159.06628	138.7
[M+CH3COO]-	173.08193	172.7
[M+Na-2H]-	135.04275	124.7
[M]+	114.06753	126.9
[M]-	114.06863	126.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe