CID 10511097

3-hydroxy-2-(hydroxymethyl)-6-methyl-4h-pyran-4-one

Structural Information

Molecular Formula
C7H8O4
SMILES
CC1=CC(=O)C(=C(O1)CO)O
InChI
InChI=1S/C7H8O4/c1-4-2-5(9)7(10)6(3-8)11-4/h2,8,10H,3H2,1H3
InChIKey
NRHSKONRJVZHAX-UHFFFAOYSA-N
Compound name
3-hydroxy-2-(hydroxymethyl)-6-methylpyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

72
Patents

156.04225 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.04953 125.9
[M+Na]+ 179.03147 136.4
[M-H]- 155.03497 128.9
[M+NH4]+ 174.07607 145.0
[M+K]+ 195.00541 135.6
[M+H-H2O]+ 139.03951 121.2
[M+HCOO]- 201.04045 148.3
[M+CH3COO]- 215.05610 171.0
[M+Na-2H]- 177.01692 133.2
[M]+ 156.04170 128.3
[M]- 156.04280 128.3
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