CID 9920413

Ascopyrone p

Structural Information

Molecular Formula

C₆H₈O₄

SMILES

C1[C@H](OC=C(C1=O)O)CO

InChI

InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2/t4-/m0/s1

InChIKey

ZXCYXCIWKAILMP-BYPYZUCNSA-N

Compound name

(2S)-5-hydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 158
Patents: 144.04225 Da
Monoisotopic Mass: -0.8
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	125.7
[M+Na]+	167.03147	136.7
[M+NH4]+	162.07607	133.0
[M+K]+	183.00541	133.0
[M-H]-	143.03497	127.0
[M+Na-2H]-	165.01692	129.4
[M]+	144.04170	127.3
[M]-	144.04280	127.3

Literature stripe

literature stripe

Patent stripe

patents stripe