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 142.0
[M+Na]+ 261.10973 152.0
[M-H]- 237.11323 146.6
[M+NH4]+ 256.15433 164.7
[M+K]+ 277.08367 150.9
[M+H-H2O]+ 221.11777 139.7
[M+HCOO]- 283.11871 161.7
[M+CH3COO]- 297.13436 195.5
[M+Na-2H]- 259.09518 144.7
[M]+ 238.11996 144.5
[M]- 238.12106 144.5
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.