CID 58049817

5-methyloxan-3-one

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

CC1CC(=O)COC1

InChI

InChI=1S/C6H10O2/c1-5-2-6(7)4-8-3-5/h5H,2-4H2,1H3

InChIKey

AYSQVLARZJSBRL-UHFFFAOYSA-N

Compound name

5-methyloxan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 114.06808 Da
Monoisotopic Mass: 0.4
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]+	115.075356	119.8
[M+Na]+	137.057298	126.6
[M-H]-	113.060804	123.9
[M+NH4]+	132.101903	141.2
[M+K]+	153.031238	127.7
[M+H-H2O]+	97.065340	115.0
[M+HCOO]-	159.066281	140.8
[M+CH3COO]-	173.081931	167.5
[M+Na-2H]-	135.042746	127.1
[M]+	114.06753142	117.5
[M]-	114.06862858	117.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe