CID 14170926

119124-53-7

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

CC1COCCC1=O

InChI

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

InChIKey

PGPWMORFOPRGCA-UHFFFAOYSA-N

Compound name

3-methyloxan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 363
Patents: 114.06808 Da
Monoisotopic Mass: 0.1
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	120.8
[M+Na]+	137.05730	132.6
[M+NH4]+	132.10190	129.9
[M+K]+	153.03124	127.2
[M-H]-	113.06080	124.0
[M+Na-2H]-	135.04275	126.1
[M]+	114.06753	123.3
[M]-	114.06863	123.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe