CID 478691

Chembl42914

Structural Information

Molecular Formula
C21H13F2N3O2
SMILES
C1=CC2=C(C=C1C3=CC=NC=C3)N(C=C(C2=O)C(=O)N)C4=C(C=C(C=C4)F)F
InChI
InChI=1S/C21H13F2N3O2/c22-14-2-4-18(17(23)10-14)26-11-16(21(24)28)20(27)15-3-1-13(9-19(15)26)12-5-7-25-8-6-12/h1-11H,(H2,24,28)
InChIKey
JQNRQLVFGUYRQX-UHFFFAOYSA-N
Compound name
1-(2,4-difluorophenyl)-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

377.0976 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.10488 189.6
[M+Na]+ 400.08682 200.4
[M-H]- 376.09032 195.5
[M+NH4]+ 395.13142 198.9
[M+K]+ 416.06076 192.4
[M+H-H2O]+ 360.09486 176.4
[M+HCOO]- 422.09580 207.4
[M+CH3COO]- 436.11145 199.1
[M+Na-2H]- 398.07227 192.0
[M]+ 377.09705 187.5
[M]- 377.09815 187.5
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