CID 506290

Chembl583538

Structural Information

Molecular Formula
C22H20FN3O3
SMILES
CC1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)F
InChI
InChI=1S/C22H20FN3O3/c1-14-13-25(10-11-26(14)21(28)15-6-3-2-4-7-15)22(29)20(27)16-12-24-18-9-5-8-17(23)19(16)18/h2-9,12,14,24H,10-11,13H2,1H3
InChIKey
PNJPCIYMKXINDN-UHFFFAOYSA-N
Compound name
1-(4-benzoyl-3-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

393.14886 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.15614 192.9
[M+Na]+ 416.13808 199.1
[M-H]- 392.14158 197.0
[M+NH4]+ 411.18268 201.3
[M+K]+ 432.11202 192.6
[M+H-H2O]+ 376.14612 181.4
[M+HCOO]- 438.14706 204.9
[M+CH3COO]- 452.16271 200.4
[M+Na-2H]- 414.12353 190.1
[M]+ 393.14831 189.2
[M]- 393.14941 189.2
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

No patent data available for this compound.