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]+ 265.143446 156.5
[M+Na]+ 287.125388 163.1
[M-H]- 263.128894 162.8
[M+NH4]+ 282.169993 175.3
[M+K]+ 303.099328 160.6
[M+H-H2O]+ 247.133430 151.0
[M+HCOO]- 309.134371 173.5
[M+CH3COO]- 323.150021 197.9
[M+Na-2H]- 285.110836 156.6
[M]+ 264.13562142 152.8
[M]- 264.13671858 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.