CID 68361950

2,2,4,4-tetramethyl-6-(1-oxobutyl)-1,3,5-cyclohexanetrione

Structural Information

Molecular Formula
C14H20O4
SMILES
CCCC(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)(C)C
InChI
InChI=1S/C14H20O4/c1-6-7-8(15)9-10(16)13(2,3)12(18)14(4,5)11(9)17/h9H,6-7H2,1-5H3
InChIKey
OGXHJIPDGPTYKY-UHFFFAOYSA-N
Compound name
6-butanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

252.13615 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.14343 146.6
[M+Na]+ 275.12537 156.1
[M-H]- 251.12887 150.9
[M+NH4]+ 270.16997 168.7
[M+K]+ 291.09931 154.8
[M+H-H2O]+ 235.13341 144.0
[M+HCOO]- 297.13435 165.9
[M+CH3COO]- 311.15000 198.5
[M+Na-2H]- 273.11082 148.7
[M]+ 252.13560 149.4
[M]- 252.13670 149.4
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