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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	341.049206	177.3
[M+Na]+	363.031148	188.7
[M-H]-	339.034654	173.0
[M+NH4]+	358.075753	184.4
[M+K]+	379.005088	180.9
[M+H-H2O]+	323.039190	165.8
[M+HCOO]-	385.040131	185.0
[M+CH3COO]-	399.055781	203.4
[M+Na-2H]-	361.016596	180.2
[M]+	340.04138142	170.7
[M]-	340.04247858	170.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.