CID 5285474

1-(4-bromophenyl)-3-{4-[(2e)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyrrolidine-2,5-dione

Structural Information

Molecular Formula
C23H24BrN3O2
SMILES
C1CN(CCN1C/C=C/C2=CC=CC=C2)C3CC(=O)N(C3=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C23H24BrN3O2/c24-19-8-10-20(11-9-19)27-22(28)17-21(23(27)29)26-15-13-25(14-16-26)12-4-7-18-5-2-1-3-6-18/h1-11,21H,12-17H2/b7-4+
InChIKey
LRCQSTRQSRMNHA-QPJJXVBHSA-N
Compound name
1-(4-bromophenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

453.1052 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.11248 204.0
[M+Na]+ 476.09442 211.6
[M-H]- 452.09792 213.8
[M+NH4]+ 471.13902 213.9
[M+K]+ 492.06836 197.8
[M+H-H2O]+ 436.10246 199.5
[M+HCOO]- 498.10340 216.4
[M+CH3COO]- 512.11905 213.0
[M+Na-2H]- 474.07987 201.3
[M]+ 453.10465 217.4
[M]- 453.10575 217.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe