CID 506237

Chembl495019

Structural Information

Molecular Formula
C21H17F2N3O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CC(=C4)F)F
InChI
InChI=1S/C21H17F2N3O3/c22-14-10-16(23)18-15(12-24-17(18)11-14)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
IRVNUDODBOCUTJ-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(4,6-difluoro-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
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

patents stripe