CID 13087254

4-methyloxan-3-one

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

CC1CCOCC1=O

InChI

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

InChIKey

GFWHGAFJBLCUAE-UHFFFAOYSA-N

Compound name

4-methyloxan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 114.06808 Da
Monoisotopic Mass: 0.6
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	119.8
[M+Na]+	137.05730	126.6
[M-H]-	113.06080	123.9
[M+NH4]+	132.10190	141.2
[M+K]+	153.03124	127.7
[M+H-H2O]+	97.065340	115.0
[M+HCOO]-	159.06628	140.8
[M+CH3COO]-	173.08193	167.5
[M+Na-2H]-	135.04275	127.1
[M]+	114.06753	117.5
[M]-	114.06863	117.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe