CID 212117

3,5-pyrazolidinedione, 1,2-diphenyl-4-(2-(p-toluoyl)ethyl)-

Structural Information

Molecular Formula
C25H22N2O3
SMILES
CC1=CC=C(C=C1)C(=O)CCC2C(=O)N(N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C25H22N2O3/c1-18-12-14-19(15-13-18)23(28)17-16-22-24(29)26(20-8-4-2-5-9-20)27(25(22)30)21-10-6-3-7-11-21/h2-15,22H,16-17H2,1H3
InChIKey
GHBKJVORDNLSMT-UHFFFAOYSA-N
Compound name
4-[3-(4-methylphenyl)-3-oxopropyl]-1,2-diphenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.16306 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.17034 197.4
[M+Na]+ 421.15228 204.0
[M-H]- 397.15578 207.5
[M+NH4]+ 416.19688 206.5
[M+K]+ 437.12622 197.4
[M+H-H2O]+ 381.16032 185.8
[M+HCOO]- 443.16126 215.7
[M+CH3COO]- 457.17691 206.5
[M+Na-2H]- 419.13773 194.6
[M]+ 398.16251 197.1
[M]- 398.16361 197.1
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

No patent data available for this compound.