CID 54680536

4-hydroxy-6-methyl-5,6-dihydro-2h-pyran-2-one

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

CC1CC(=CC(=O)O1)O

InChI

InChI=1S/C6H8O3/c1-4-2-5(7)3-6(8)9-4/h3-4,7H,2H2,1H3

InChIKey

PXNRZJNTMDCHFR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 791
Patents: 128.04735 Da
Monoisotopic Mass: 0.5
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]+	129.054626	121.1
[M+Na]+	151.036568	129.5
[M-H]-	127.040074	124.6
[M+NH4]+	146.081173	141.6
[M+K]+	167.010508	129.8
[M+H-H2O]+	111.044610	116.6
[M+HCOO]-	173.045551	142.3
[M+CH3COO]-	187.061201	167.7
[M+Na-2H]-	149.022016	128.3
[M]+	128.04680142	120.3
[M]-	128.04789858	120.3

Literature stripe

literature stripe

Patent stripe

patents stripe