CID 506315

1-[(2s)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(4-bromo-1h-indol-3-yl)ethane-1,2-dione

Structural Information

Molecular Formula
C22H20BrN3O3
SMILES
C[C@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C(=CC=C3)Br)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H20BrN3O3/c1-14-13-25(21(28)15-6-3-2-4-7-15)10-11-26(14)22(29)20(27)16-12-24-18-9-5-8-17(23)19(16)18/h2-9,12,14,24H,10-11,13H2,1H3/t14-/m0/s1
InChIKey
GEXILROVASKULH-AWEZNQCLSA-N
Compound name
1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.0688 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.07608 199.5
[M+Na]+ 476.05802 207.8
[M-H]- 452.06152 207.1
[M+NH4]+ 471.10262 209.7
[M+K]+ 492.03196 195.2
[M+H-H2O]+ 436.06606 196.4
[M+HCOO]- 498.06700 210.7
[M+CH3COO]- 512.08265 208.7
[M+Na-2H]- 474.04347 198.4
[M]+ 453.06825 215.4
[M]- 453.06935 215.4
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.