CID 3059715

1,3-cyclohexanedione, 2-(3-(1,3-benzodioxol-5-yl)-1-oxopropyl)-5-(4-methylphenyl)-

Structural Information

Molecular Formula
C23H22O5
SMILES
CC1=CC=C(C=C1)C2CC(=O)C(C(=O)C2)C(=O)CCC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C23H22O5/c1-14-2-6-16(7-3-14)17-11-19(25)23(20(26)12-17)18(24)8-4-15-5-9-21-22(10-15)28-13-27-21/h2-3,5-7,9-10,17,23H,4,8,11-13H2,1H3
InChIKey
ZWYGPLBQMNOEOQ-UHFFFAOYSA-N
Compound name
2-[3-(1,3-benzodioxol-5-yl)propanoyl]-5-(4-methylphenyl)cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

378.14673 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.15401 188.4
[M+Na]+ 401.13595 201.6
[M+NH4]+ 396.18055 195.5
[M+K]+ 417.10989 197.0
[M-H]- 377.13945 196.1
[M+Na-2H]- 399.12140 192.9
[M]+ 378.14618 192.4
[M]- 378.14728 192.4
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