CID 100958560

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

Structural Information

Molecular Formula
C13H18O4
SMILES
CCC(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)(C)C
InChI
InChI=1S/C13H18O4/c1-6-7(14)8-9(15)12(2,3)11(17)13(4,5)10(8)16/h8H,6H2,1-5H3
InChIKey
IZVWNTVILPFEDY-UHFFFAOYSA-N
Compound name
2,2,4,4-tetramethyl-6-propanoylcyclohexane-1,3,5-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

238.12051 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.12779 151.7
[M+Na]+ 261.10973 162.1
[M+NH4]+ 256.15433 160.4
[M+K]+ 277.08367 154.2
[M-H]- 237.11323 151.4
[M+Na-2H]- 259.09518 156.6
[M]+ 238.11996 153.1
[M]- 238.12106 153.1
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

No patent data available for this compound.