CID 372141

Nsc647095

Structural Information

Molecular Formula
C15H20O4
SMILES
CC1(CC(=O)C(C(=O)C1)CC2C(=O)CCCC2=O)C
InChI
InChI=1S/C15H20O4/c1-15(2)7-13(18)10(14(19)8-15)6-9-11(16)4-3-5-12(9)17/h9-10H,3-8H2,1-2H3
InChIKey
WUXYAFPKNLJIIM-UHFFFAOYSA-N
Compound name
2-[(2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.13617 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 156.5
[M+Na]+ 287.12539 163.1
[M-H]- 263.12889 162.8
[M+NH4]+ 282.16999 175.3
[M+K]+ 303.09933 160.6
[M+H-H2O]+ 247.13343 151.0
[M+HCOO]- 309.13437 173.5
[M+CH3COO]- 323.15002 197.9
[M+Na-2H]- 285.11084 156.6
[M]+ 264.13562 152.8
[M]- 264.13672 152.8
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.