CID 451856

87190-85-0

Structural Information

Molecular Formula
C10H12F3N3O4
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)N
InChI
InChI=1S/C10H12F3N3O4/c11-10(12,13)4-2-16(9(19)15-8(4)18)7-1-5(14)6(3-17)20-7/h2,5-7,17H,1,3,14H2,(H,15,18,19)/t5-,6+,7+/m0/s1
InChIKey
XMGRPHZCXLUGMR-RRKCRQDMSA-N
Compound name
1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

295.078 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.08528 160.3
[M+Na]+ 318.06722 170.1
[M-H]- 294.07072 159.2
[M+NH4]+ 313.11182 172.0
[M+K]+ 334.04116 166.3
[M+H-H2O]+ 278.07526 151.0
[M+HCOO]- 340.07620 174.0
[M+CH3COO]- 354.09185 196.9
[M+Na-2H]- 316.05267 160.9
[M]+ 295.07745 154.5
[M]- 295.07855 154.5
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