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

281
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

literature stripe

Patent stripe

patents stripe