CID 53760502

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

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CC(=O)C1CCCOC1

InChI

InChI=1S/C7H12O2/c1-6(8)7-3-2-4-9-5-7/h7H,2-5H2,1H3

InChIKey

OYUIDNXVSDOHKE-UHFFFAOYSA-N

Compound name

1-(oxan-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 128.08372 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]+	129.09100	126.2
[M+Na]+	151.07294	137.0
[M+NH4]+	146.11754	135.0
[M+K]+	167.04688	132.0
[M-H]-	127.07644	129.0
[M+Na-2H]-	149.05839	130.9
[M]+	128.08317	128.3
[M]-	128.08427	128.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe