CID 5277430

1-(4-amino-2-fluoro-phenyl)-4-oxo-7-(1-piperidyl)quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C21H20FN3O3
SMILES
C1CCN(CC1)C2=CC3=C(C=C2)C(=O)C(=CN3C4=C(C=C(C=C4)N)F)C(=O)O
InChI
InChI=1S/C21H20FN3O3/c22-17-10-13(23)4-7-18(17)25-12-16(21(27)28)20(26)15-6-5-14(11-19(15)25)24-8-2-1-3-9-24/h4-7,10-12H,1-3,8-9,23H2,(H,27,28)
InChIKey
IRLMBBOIKKKBMY-UHFFFAOYSA-N
Compound name
1-(4-amino-2-fluorophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.14886 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.15614 191.2
[M+Na]+ 404.13808 198.3
[M-H]- 380.14158 195.9
[M+NH4]+ 399.18268 199.5
[M+K]+ 420.11202 191.4
[M+H-H2O]+ 364.14612 179.3
[M+HCOO]- 426.14706 204.6
[M+CH3COO]- 440.16271 199.0
[M+Na-2H]- 402.12353 191.1
[M]+ 381.14831 185.6
[M]- 381.14941 185.6
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.