CID 506203

1-[4-(3-chloro-4-fluoro-benzoyl)piperazin-1-yl]-2-(1h-indol-3-yl)ethane-1,2-dione

Structural Information

Molecular Formula
C21H17ClFN3O3
SMILES
C1CN(CCN1C(=O)C2=CC(=C(C=C2)F)Cl)C(=O)C(=O)C3=CNC4=CC=CC=C43
InChI
InChI=1S/C21H17ClFN3O3/c22-16-11-13(5-6-17(16)23)20(28)25-7-9-26(10-8-25)21(29)19(27)15-12-24-18-4-2-1-3-14(15)18/h1-6,11-12,24H,7-10H2
InChIKey
ONOSZEDTAOVFDQ-UHFFFAOYSA-N
Compound name
1-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.09424 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.10152 193.5
[M+Na]+ 436.08346 200.9
[M-H]- 412.08696 197.5
[M+NH4]+ 431.12806 202.0
[M+K]+ 452.05740 193.3
[M+H-H2O]+ 396.09150 182.4
[M+HCOO]- 458.09244 201.3
[M+CH3COO]- 472.10809 201.1
[M+Na-2H]- 434.06891 190.9
[M]+ 413.09369 191.9
[M]- 413.09479 191.9
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.