CID 506232

Chembl495193

Structural Information

Molecular Formula
C22H18F3N3O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C=CC(=C4)C(F)(F)F
InChI
InChI=1S/C22H18F3N3O3/c23-22(24,25)15-6-7-16-17(13-26-18(16)12-15)19(29)21(31)28-10-8-27(9-11-28)20(30)14-4-2-1-3-5-14/h1-7,12-13,26H,8-11H2
InChIKey
AOWXQNHIRYRVRC-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-[6-(trifluoromethyl)-1H-indol-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

429.13004 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.13732 198.4
[M+Na]+ 452.11926 204.3
[M-H]- 428.12276 199.7
[M+NH4]+ 447.16386 205.1
[M+K]+ 468.09320 197.4
[M+H-H2O]+ 412.12730 185.6
[M+HCOO]- 474.12824 206.6
[M+CH3COO]- 488.14389 222.3
[M+Na-2H]- 450.10471 196.4
[M]+ 429.12949 191.7
[M]- 429.13059 191.7
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.