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

literature stripe

Patent stripe

patents stripe