CID 54721834

2h-pyran-2-one, 4-hydroxy-6-methyl-3-(1-oxohexyl)-

Structural Information

Molecular Formula
C12H16O4
SMILES
CCCCCC(=O)C1=C(C=C(OC1=O)C)O
InChI
InChI=1S/C12H16O4/c1-3-4-5-6-9(13)11-10(14)7-8(2)16-12(11)15/h7,14H,3-6H2,1-2H3
InChIKey
ADCLDRLWUWHAKC-UHFFFAOYSA-N
Compound name
3-hexanoyl-4-hydroxy-6-methylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13
Patents

224.10486 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.11214 147.3
[M+Na]+ 247.09408 156.0
[M-H]- 223.09758 150.8
[M+NH4]+ 242.13868 164.2
[M+K]+ 263.06802 154.9
[M+H-H2O]+ 207.10212 141.5
[M+HCOO]- 269.10306 168.7
[M+CH3COO]- 283.11871 188.8
[M+Na-2H]- 245.07953 151.2
[M]+ 224.10431 152.0
[M]- 224.10541 152.0
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