CID 49767823

2-[3-[4-(4-bromophenyl)piperazin-1-yl]-1-methyl-2-oxo-propyl]isoindoline-1,3-dione

Structural Information

Molecular Formula
C22H22BrN3O3
SMILES
CC(C(=O)CN1CCN(CC1)C2=CC=C(C=C2)Br)N3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C22H22BrN3O3/c1-15(26-21(28)18-4-2-3-5-19(18)22(26)29)20(27)14-24-10-12-25(13-11-24)17-8-6-16(23)7-9-17/h2-9,15H,10-14H2,1H3
InChIKey
YTBWPKBWNGZXPX-UHFFFAOYSA-N
Compound name
2-[4-[4-(4-bromophenyl)piperazin-1-yl]-3-oxobutan-2-yl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

455.08444 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.09172 201.7
[M+Na]+ 478.07366 209.7
[M-H]- 454.07716 209.9
[M+NH4]+ 473.11826 212.4
[M+K]+ 494.04760 197.5
[M+H-H2O]+ 438.08170 198.2
[M+HCOO]- 500.08264 212.4
[M+CH3COO]- 514.09829 210.9
[M+Na-2H]- 476.05911 199.3
[M]+ 455.08389 217.7
[M]- 455.08499 217.7
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

No patent data available for this compound.