CID 506252

Chembl493838

Structural Information

Molecular Formula
C22H17BrF3N3O4
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)OC(F)(F)F)Br
InChI
InChI=1S/C22H17BrF3N3O4/c23-15-6-7-16(33-22(24,25)26)17-14(12-27-18(15)17)19(30)21(32)29-10-8-28(9-11-29)20(31)13-4-2-1-3-5-13/h1-7,12,27H,8-11H2
InChIKey
AAQNOENKTHJXFV-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-[7-bromo-4-(trifluoromethoxy)-1H-indol-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

523.03546 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.04274 214.3
[M+Na]+ 546.02468 222.7
[M-H]- 522.02818 218.4
[M+NH4]+ 541.06928 221.6
[M+K]+ 561.99862 210.1
[M+H-H2O]+ 506.03272 209.1
[M+HCOO]- 568.03366 221.0
[M+CH3COO]- 582.04931 232.4
[M+Na-2H]- 544.01013 212.5
[M]+ 523.03491 228.0
[M]- 523.03601 228.0
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.