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

130
Patents

144.04225 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.049526 125.0
[M+Na]+ 167.031468 132.8
[M-H]- 143.034974 126.9
[M+NH4]+ 162.076073 144.0
[M+K]+ 183.005408 132.7
[M+H-H2O]+ 127.039510 120.3
[M+HCOO]- 189.040451 144.8
[M+CH3COO]- 203.056101 167.4
[M+Na-2H]- 165.016916 131.6
[M]+ 144.04170142 123.7
[M]- 144.04279858 123.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe