CID 12334859

Ns00090003

Structural Information

Molecular Formula
C8H10O4
SMILES
CC1=CC(C(C(=O)O1)C(=O)C)O
InChI
InChI=1S/C8H10O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,6-7,10H,1-2H3
InChIKey
WDEXIINPVYIODW-UHFFFAOYSA-N
Compound name
3-acetyl-4-hydroxy-6-methyl-3,4-dihydropyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

170.0579 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.065176 131.1
[M+Na]+ 193.047118 139.6
[M-H]- 169.050624 134.7
[M+NH4]+ 188.091723 150.1
[M+K]+ 209.021058 139.8
[M+H-H2O]+ 153.055160 126.4
[M+HCOO]- 215.056101 151.1
[M+CH3COO]- 229.071751 177.3
[M+Na-2H]- 191.032566 135.4
[M]+ 170.05735142 131.6
[M]- 170.05844858 131.6
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

No patent data available for this compound.