CID 54680536

33177-29-6

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: 717
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]+	129.05463	122.1
[M+Na]+	151.03657	134.1
[M+NH4]+	146.08117	130.3
[M+K]+	167.01051	129.6
[M-H]-	127.04007	124.4
[M+Na-2H]-	149.02202	126.9
[M]+	128.04680	124.3
[M]-	128.04790	124.3

Literature stripe

literature stripe

Patent stripe

patents stripe