CID 5280290

Chembl4572699

Structural Information

Molecular Formula
C23H20FN3O3
SMILES
CC1CN(CCN1C(=O)C(=O)C2=NC3=C(C=C2)C=C(C=C3)F)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H20FN3O3/c1-15-14-26(22(29)16-5-3-2-4-6-16)11-12-27(15)23(30)21(28)20-9-7-17-13-18(24)8-10-19(17)25-20/h2-10,13,15H,11-12,14H2,1H3
InChIKey
PYVXYTRWQSRAAA-UHFFFAOYSA-N
Compound name
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-fluoroquinolin-2-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.14886 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.15614 197.3
[M+Na]+ 428.13808 202.6
[M-H]- 404.14158 201.5
[M+NH4]+ 423.18268 203.5
[M+K]+ 444.11202 196.5
[M+H-H2O]+ 388.14612 184.0
[M+HCOO]- 450.14706 207.9
[M+CH3COO]- 464.16271 204.0
[M+Na-2H]- 426.12353 196.4
[M]+ 405.14831 193.1
[M]- 405.14941 193.1
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.