CID 346140

2181-22-8

Structural Information

Molecular Formula
C17H24O4
SMILES
CC1(CC(=O)C(C(=O)C1)CC2C(=O)CC(CC2=O)(C)C)C
InChI
InChI=1S/C17H24O4/c1-16(2)6-12(18)10(13(19)7-16)5-11-14(20)8-17(3,4)9-15(11)21/h10-11H,5-9H2,1-4H3
InChIKey
JSCUZLUQVFQIII-UHFFFAOYSA-N
Compound name
2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

18
Patents

292.16745 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.17473 160.9
[M+Na]+ 315.15667 168.6
[M-H]- 291.16017 167.6
[M+NH4]+ 310.20127 181.0
[M+K]+ 331.13061 166.2
[M+H-H2O]+ 275.16471 156.4
[M+HCOO]- 337.16565 177.2
[M+CH3COO]- 351.18130 204.9
[M+Na-2H]- 313.14212 161.1
[M]+ 292.16690 158.9
[M]- 292.16800 158.9
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