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 189.7
[M+Na]+ 401.13595 195.7
[M-H]- 377.13945 201.1
[M+NH4]+ 396.18055 201.1
[M+K]+ 417.10989 193.4
[M+H-H2O]+ 361.14399 181.7
[M+HCOO]- 423.14493 205.6
[M+CH3COO]- 437.16058 219.5
[M+Na-2H]- 399.12140 188.5
[M]+ 378.14618 190.6
[M]- 378.14728 190.6
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