CID 6428441

Schembl9373436

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

268
Patents

266.1518 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.15908 152.1
[M+Na]+ 289.14102 161.2
[M-H]- 265.14452 155.3
[M+NH4]+ 284.18562 173.0
[M+K]+ 305.11496 159.8
[M+H-H2O]+ 249.14906 149.7
[M+HCOO]- 311.15000 169.8
[M+CH3COO]- 325.16565 200.4
[M+Na-2H]- 287.12647 152.8
[M]+ 266.15125 154.9
[M]- 266.15235 154.9
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.