CID 3059716

77054-16-1

Structural Information

Molecular Formula
C20H18O3
SMILES
C1C(CC(=O)C(C1=O)C(=O)CC2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C20H18O3/c21-17(11-14-7-3-1-4-8-14)20-18(22)12-16(13-19(20)23)15-9-5-2-6-10-15/h1-10,16,20H,11-13H2
InChIKey
KYDUFZZSUUSMLF-UHFFFAOYSA-N
Compound name
5-phenyl-2-(2-phenylacetyl)cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

306.12558 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.13286 170.9
[M+Na]+ 329.11480 176.2
[M-H]- 305.11830 179.9
[M+NH4]+ 324.15940 184.8
[M+K]+ 345.08874 171.5
[M+H-H2O]+ 289.12284 161.9
[M+HCOO]- 351.12378 190.4
[M+CH3COO]- 365.13943 205.2
[M+Na-2H]- 327.10025 171.9
[M]+ 306.12503 167.7
[M]- 306.12613 167.7
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

patents stripe