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

288
Patents

295.078 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.08528 160.8
[M+Na]+ 318.06722 170.3
[M-H]- 294.07072 159.7
[M+NH4]+ 313.11182 172.6
[M+K]+ 334.04116 167.2
[M+H-H2O]+ 278.07526 151.5
[M+HCOO]- 340.07620 174.3
[M+CH3COO]- 354.09185 197.6
[M+Na-2H]- 316.05267 161.5
[M]+ 295.07745 155.7
[M]- 295.07855 155.7
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

patents stripe