CID 506338

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

Structural Information

Molecular Formula
C22H17F4N3O3
SMILES
C1CN(C(CN1C(=O)C2=CC=CC=C2)C(F)(F)F)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)F
InChI
InChI=1S/C22H17F4N3O3/c23-15-7-4-8-16-18(15)14(11-27-16)19(30)21(32)29-10-9-28(12-17(29)22(24,25)26)20(31)13-5-2-1-3-6-13/h1-8,11,17,27H,9-10,12H2
InChIKey
NHQUZMKEQBZTKK-UHFFFAOYSA-N
Compound name
1-[4-benzoyl-2-(trifluoromethyl)piperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

447.1206 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.12788 201.8
[M+Na]+ 470.10982 208.7
[M-H]- 446.11332 202.2
[M+NH4]+ 465.15442 208.0
[M+K]+ 486.08376 201.4
[M+H-H2O]+ 430.11786 188.3
[M+HCOO]- 492.11880 209.0
[M+CH3COO]- 506.13445 226.2
[M+Na-2H]- 468.09527 198.5
[M]+ 447.12005 194.5
[M]- 447.12115 194.5
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

patents stripe