CID 506221

Chembl493942

Structural Information

Molecular Formula
C21H18BrN3O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C=C(C=C4)Br
InChI
InChI=1S/C21H18BrN3O3/c22-15-6-7-18-16(12-15)17(13-23-18)19(26)21(28)25-10-8-24(9-11-25)20(27)14-4-2-1-3-5-14/h1-7,12-13,23H,8-11H2
InChIKey
OLEQTQPSKHWASS-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(5-bromo-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

439.05316 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.06044 194.9
[M+Na]+ 462.04238 202.8
[M-H]- 438.04588 202.3
[M+NH4]+ 457.08698 205.3
[M+K]+ 478.01632 190.4
[M+H-H2O]+ 422.05042 191.8
[M+HCOO]- 484.05136 206.4
[M+CH3COO]- 498.06701 204.3
[M+Na-2H]- 460.02783 195.0
[M]+ 439.05261 210.1
[M]- 439.05371 210.1
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.