CID 506240

Chembl493000

Structural Information

Molecular Formula
C21H15F4N3O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=C(C(=C4F)F)F)F
InChI
InChI=1S/C21H15F4N3O3/c22-14-13-12(10-26-18(13)17(25)16(24)15(14)23)19(29)21(31)28-8-6-27(7-9-28)20(30)11-4-2-1-3-5-11/h1-5,10,26H,6-9H2
InChIKey
BDEQBANKDGSIBF-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(4,5,6,7-tetrafluoro-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

433.10495 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.11223 198.2
[M+Na]+ 456.09417 206.9
[M-H]- 432.09767 199.1
[M+NH4]+ 451.13877 205.3
[M+K]+ 472.06811 199.1
[M+H-H2O]+ 416.10221 184.6
[M+HCOO]- 478.10315 207.2
[M+CH3COO]- 492.11880 226.2
[M+Na-2H]- 454.07962 192.7
[M]+ 433.10440 192.0
[M]- 433.10550 192.0
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.