CID 3083632

Leptospermone

Structural Information

Molecular Formula
C15H22O4
SMILES
CC(C)CC(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)(C)C
InChI
InChI=1S/C15H22O4/c1-8(2)7-9(16)10-11(17)14(3,4)13(19)15(5,6)12(10)18/h8,10H,7H2,1-6H3
InChIKey
YDWYMAHAWHBPPT-UHFFFAOYSA-N
Compound name
2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

251
Patents

266.1518 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.15908 150.1
[M+Na]+ 289.14102 159.0
[M-H]- 265.14452 154.3
[M+NH4]+ 284.18562 171.6
[M+K]+ 305.11496 158.0
[M+H-H2O]+ 249.14906 147.7
[M+HCOO]- 311.15000 168.1
[M+CH3COO]- 325.16565 202.4
[M+Na-2H]- 287.12647 150.6
[M]+ 266.15125 152.7
[M]- 266.15235 152.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.