CID 54678494

3-acetyl-4-hydroxy-6-methyl-2h-pyran-2-one

Structural Information

Molecular Formula
C8H8O4
SMILES
CC1=CC(=C(C(=O)O1)C(=O)C)O
InChI
InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,10H,1-2H3
InChIKey
PKLPQOJFHFGVBS-UHFFFAOYSA-N
Compound name
3-acetyl-4-hydroxy-6-methylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

125
References

68260
Patents

168.04225 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04953 130.4
[M+Na]+ 191.03147 143.4
[M+NH4]+ 186.07607 137.4
[M+K]+ 207.00541 139.5
[M-H]- 167.03497 132.1
[M+Na-2H]- 189.01692 135.3
[M]+ 168.04170 132.5
[M]- 168.04280 132.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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