CID 506215

Chembl523842

Structural Information

Molecular Formula
C21H18ClN3O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)Cl
InChI
InChI=1S/C21H18ClN3O3/c22-16-7-4-8-17-18(16)15(13-23-17)19(26)21(28)25-11-9-24(10-12-25)20(27)14-5-2-1-3-6-14/h1-8,13,23H,9-12H2
InChIKey
OYYUWYHGPWDHCN-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

395.10367 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.11095 190.7
[M+Na]+ 418.09289 197.1
[M-H]- 394.09639 195.7
[M+NH4]+ 413.13749 199.6
[M+K]+ 434.06683 190.0
[M+H-H2O]+ 378.10093 180.3
[M+HCOO]- 440.10187 199.5
[M+CH3COO]- 454.11752 198.5
[M+Na-2H]- 416.07834 189.3
[M]+ 395.10312 189.5
[M]- 395.10422 189.5
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