CID 506239

Chembl494357

Structural Information

Molecular Formula
C21H17F2N3O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=CC(=C(C=C43)F)F
InChI
InChI=1S/C21H17F2N3O3/c22-16-10-14-15(12-24-18(14)11-17(16)23)19(27)21(29)26-8-6-25(7-9-26)20(28)13-4-2-1-3-5-13/h1-5,10-12,24H,6-9H2
InChIKey
PJSJKUFZUZWDDS-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(5,6-difluoro-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.1238 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.13108 191.4
[M+Na]+ 420.11302 198.1
[M-H]- 396.11652 194.2
[M+NH4]+ 415.15762 199.5
[M+K]+ 436.08696 191.3
[M+H-H2O]+ 380.12106 179.1
[M+HCOO]- 442.12200 202.6
[M+CH3COO]- 456.13765 198.8
[M+Na-2H]- 418.09847 188.5
[M]+ 397.12325 186.4
[M]- 397.12435 186.4
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.