CID 209766

20358-29-6

Structural Information

Molecular Formula
C25H21BrN2O3
SMILES
CC1=C(C=C(C=C1)C(=O)CCC2C(=O)N(N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)Br
InChI
InChI=1S/C25H21BrN2O3/c1-17-12-13-18(16-22(17)26)23(29)15-14-21-24(30)27(19-8-4-2-5-9-19)28(25(21)31)20-10-6-3-7-11-20/h2-13,16,21H,14-15H2,1H3
InChIKey
PLFPADDCCMKBDS-UHFFFAOYSA-N
Compound name
4-[3-(3-bromo-4-methylphenyl)-3-oxopropyl]-1,2-diphenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.07355 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.08083 207.6
[M+Na]+ 499.06277 217.2
[M-H]- 475.06627 219.9
[M+NH4]+ 494.10737 218.0
[M+K]+ 515.03671 204.1
[M+H-H2O]+ 459.07081 203.6
[M+HCOO]- 521.07175 223.7
[M+CH3COO]- 535.08740 218.0
[M+Na-2H]- 497.04822 205.2
[M]+ 476.07300 226.2
[M]- 476.07410 226.2
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.