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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.