CID 119838

28564-83-2

Structural Information

Molecular Formula

C₆H₈O₄

SMILES

CC1=C(C(=O)C(CO1)O)O

InChI

InChI=1S/C6H8O4/c1-3-5(8)6(9)4(7)2-10-3/h4,7-8H,2H2,1H3

InChIKey

VOLMSPGWNYJHQQ-UHFFFAOYSA-N

Compound name

3,5-dihydroxy-6-methyl-2,3-dihydropyran-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 2165
Patents: 144.04225 Da
Monoisotopic Mass: -0.4
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]+	145.04953	125.3
[M+Na]+	167.03147	136.6
[M+NH4]+	162.07607	132.6
[M+K]+	183.00541	133.2
[M-H]-	143.03497	126.6
[M+Na-2H]-	165.01692	128.8
[M]+	144.04170	127.0
[M]-	144.04280	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe