CID 15800949

Flavesone

Structural Information

Molecular Formula
C14H20O4
SMILES
CC(C)C(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)(C)C
InChI
InChI=1S/C14H20O4/c1-7(2)9(15)8-10(16)13(3,4)12(18)14(5,6)11(8)17/h7-8H,1-6H3
InChIKey
ZEOCEPNBYPGWGS-UHFFFAOYSA-N
Compound name
2,2,4,4-tetramethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

131
Patents

252.13615 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.14343 145.5
[M+Na]+ 275.12537 154.8
[M-H]- 251.12887 150.0
[M+NH4]+ 270.16997 167.6
[M+K]+ 291.09931 154.1
[M+H-H2O]+ 235.13341 143.3
[M+HCOO]- 297.13435 163.9
[M+CH3COO]- 311.15000 199.4
[M+Na-2H]- 273.11082 146.6
[M]+ 252.13560 147.8
[M]- 252.13670 147.8
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