CID 557445

2381-87-5

Structural Information

Molecular Formula

C₆H₈O₂

SMILES

CC1=CC(=O)OCC1

InChI

InChI=1S/C6H8O2/c1-5-2-3-8-6(7)4-5/h4H,2-3H2,1H3

InChIKey

RPEASMBMVIKUTH-UHFFFAOYSA-N

Compound name

4-methyl-2,3-dihydropyran-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 103
Patents: 112.05243 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]+	113.05971	117.6
[M+Na]+	135.04165	125.6
[M-H]-	111.04515	122.2
[M+NH4]+	130.08625	139.3
[M+K]+	151.01559	126.4
[M+H-H2O]+	95.049690	112.9
[M+HCOO]-	157.05063	140.2
[M+CH3COO]-	171.06628	167.1
[M+Na-2H]-	133.02710	126.1
[M]+	112.05188	116.9
[M]-	112.05298	116.9

Literature stripe

literature stripe

Patent stripe

patents stripe