CID 125618

66384-66-5

Structural Information

Molecular Formula

C₁₀H₁₂F₃N₃O₄

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)C(F)(F)F)CO)O

InChI

InChI=1S/C10H12F3N3O4/c11-10(12,13)4-2-16(9(19)15-8(4)14)7-1-5(18)6(3-17)20-7/h2,5-7,17-18H,1,3H2,(H2,14,15,19)/t5-,6+,7+/m0/s1

InChIKey

XNSPCSMIPDACTB-RRKCRQDMSA-N

Compound name

4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 285
Patents: 295.078 Da
Monoisotopic Mass: -0.9
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]+	296.085276	160.8
[M+Na]+	318.067218	170.3
[M-H]-	294.070724	159.7
[M+NH4]+	313.111823	172.6
[M+K]+	334.041158	167.2
[M+H-H2O]+	278.075260	151.5
[M+HCOO]-	340.076201	174.3
[M+CH3COO]-	354.091851	197.6
[M+Na-2H]-	316.052666	161.5
[M]+	295.07745142	155.7
[M]-	295.07854858	155.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.