CID 3059714

77053-97-5

Structural Information

Molecular Formula
C22H20O5
SMILES
C1C(CC(=O)C(C1=O)C(=O)CCC2=CC3=C(C=C2)OCO3)C4=CC=CC=C4
InChI
InChI=1S/C22H20O5/c23-17(8-6-14-7-9-20-21(10-14)27-13-26-20)22-18(24)11-16(12-19(22)25)15-4-2-1-3-5-15/h1-5,7,9-10,16,22H,6,8,11-13H2
InChIKey
OLUMRJVVZCNCBF-UHFFFAOYSA-N
Compound name
2-[3-(1,3-benzodioxol-5-yl)propanoyl]-5-phenylcyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

364.13107 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.13835 184.9
[M+Na]+ 387.12029 190.4
[M-H]- 363.12379 196.2
[M+NH4]+ 382.16489 196.6
[M+K]+ 403.09423 188.3
[M+H-H2O]+ 347.12833 176.9
[M+HCOO]- 409.12927 201.2
[M+CH3COO]- 423.14492 215.3
[M+Na-2H]- 385.10574 184.9
[M]+ 364.13052 185.1
[M]- 364.13162 185.1
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