CID 506235

Chembl523702

Structural Information

Molecular Formula
C21H17Cl2N3O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=CC(=C(C=C43)Cl)Cl
InChI
InChI=1S/C21H17Cl2N3O3/c22-16-10-14-15(12-24-18(14)11-17(16)23)19(27)21(29)26-8-6-25(7-9-26)20(28)13-4-2-1-3-5-13/h1-5,10-12,24H,6-9H2
InChIKey
GYWHJPVBMDREOD-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(5,6-dichloro-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

429.0647 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.07198 195.3
[M+Na]+ 452.05392 202.9
[M-H]- 428.05742 199.9
[M+NH4]+ 447.09852 203.8
[M+K]+ 468.02786 195.2
[M+H-H2O]+ 412.06196 185.4
[M+HCOO]- 474.06290 199.1
[M+CH3COO]- 488.07855 202.8
[M+Na-2H]- 450.03937 192.7
[M]+ 429.06415 196.1
[M]- 429.06525 196.1
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.