CID 506246

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2,2,2-trifluoroethoxy)-1h-indol-3-yl]ethane-1,2-dione

Structural Information

Molecular Formula
C23H19F4N3O4
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)OCC(F)(F)F
InChI
InChI=1S/C23H19F4N3O4/c24-16-6-7-17(34-13-23(25,26)27)19-18(16)15(12-28-19)20(31)22(33)30-10-8-29(9-11-30)21(32)14-4-2-1-3-5-14/h1-7,12,28H,8-11,13H2
InChIKey
JEDLHCTUJDQYBZ-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2,2,2-trifluoroethoxy)-1H-indol-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

477.13116 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.13844 208.6
[M+Na]+ 500.12038 214.6
[M-H]- 476.12388 208.8
[M+NH4]+ 495.16498 213.3
[M+K]+ 516.09432 208.0
[M+H-H2O]+ 460.12842 194.8
[M+HCOO]- 522.12936 215.5
[M+CH3COO]- 536.14501 231.2
[M+Na-2H]- 498.10583 205.0
[M]+ 477.13061 202.9
[M]- 477.13171 202.9
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

patents stripe