CID 16073831

3-quinolinecarboxamide, n-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dihydro-6-(3-hydroxy-1-propynyl)-4-oxo-1-propyl-

Structural Information

Molecular Formula
C23H20ClFN2O3
SMILES
CCCN1C=C(C(=O)C2=C1C(=CC(=C2)C#CCO)F)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H20ClFN2O3/c1-2-9-27-14-19(23(30)26-13-15-5-7-17(24)8-6-15)22(29)18-11-16(4-3-10-28)12-20(25)21(18)27/h5-8,11-12,14,28H,2,9-10,13H2,1H3,(H,26,30)
InChIKey
IFJHRPDZPPOFLA-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-8-fluoro-6-(3-hydroxyprop-1-ynyl)-4-oxo-1-propylquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.11465 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.12193 202.3
[M+Na]+ 449.10387 213.9
[M-H]- 425.10737 203.3
[M+NH4]+ 444.14847 210.8
[M+K]+ 465.07781 203.1
[M+H-H2O]+ 409.11191 187.2
[M+HCOO]- 471.11285 210.6
[M+CH3COO]- 485.12850 230.5
[M+Na-2H]- 447.08932 200.8
[M]+ 426.11410 199.8
[M]- 426.11520 199.8
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.