CID 54688494

Chembl44523

Structural Information

Molecular Formula
C21H14FN3O3
SMILES
C1=CC(=CC=C1N2C3=C(C=CC(=C3)C4=CC=NC=C4)C(=C(C2=O)C(=O)N)O)F
InChI
InChI=1S/C21H14FN3O3/c22-14-2-4-15(5-3-14)25-17-11-13(12-7-9-24-10-8-12)1-6-16(17)19(26)18(20(23)27)21(25)28/h1-11,26H,(H2,23,27)
InChIKey
LFICNITXGWNZPY-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-4-hydroxy-2-oxo-7-pyridin-4-ylquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

375.10193 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.10921 189.0
[M+Na]+ 398.09115 199.1
[M-H]- 374.09465 195.0
[M+NH4]+ 393.13575 197.7
[M+K]+ 414.06509 191.7
[M+H-H2O]+ 358.09919 177.1
[M+HCOO]- 420.10013 206.6
[M+CH3COO]- 434.11578 198.3
[M+Na-2H]- 396.07660 191.9
[M]+ 375.10138 187.6
[M]- 375.10248 187.6
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

patents stripe