CID 139596075

In-kf311

Structural Information

Molecular Formula
C13H7F3N4O4
SMILES
C1=C2C(=CN=C1C(F)(F)F)C(C(=O)NC2=O)C3=NC(=CC(=O)N3)O
InChI
InChI=1S/C13H7F3N4O4/c14-13(15,16)6-1-4-5(3-17-6)9(12(24)20-11(4)23)10-18-7(21)2-8(22)19-10/h1-3,9H,(H,20,23,24)(H2,18,19,21,22)
InChIKey
MLAUNYAAFWPENV-UHFFFAOYSA-N
Compound name
4-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-7-(trifluoromethyl)-4H-2,6-naphthyridine-1,3-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

340.04193 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.04921 177.3
[M+Na]+ 363.03115 188.7
[M-H]- 339.03465 173.0
[M+NH4]+ 358.07575 184.4
[M+K]+ 379.00509 180.9
[M+H-H2O]+ 323.03919 165.8
[M+HCOO]- 385.04013 185.0
[M+CH3COO]- 399.05578 203.4
[M+Na-2H]- 361.01660 180.2
[M]+ 340.04138 170.7
[M]- 340.04248 170.7
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.