CID 456905

1-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrothiophen-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione

Structural Information

Molecular Formula
C10H11F3N2O4S
SMILES
C1[C@@H]([C@H](S[C@H]1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)O
InChI
InChI=1S/C10H11F3N2O4S/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1
InChIKey
RJPKHDWFWWFMNZ-RRKCRQDMSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

312.03915 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.04643 162.2
[M+Na]+ 335.02837 172.2
[M-H]- 311.03187 159.5
[M+NH4]+ 330.07297 175.0
[M+K]+ 351.00231 166.3
[M+H-H2O]+ 295.03641 154.0
[M+HCOO]- 357.03735 170.0
[M+CH3COO]- 371.05300 193.3
[M+Na-2H]- 333.01382 159.8
[M]+ 312.03860 158.2
[M]- 312.03970 158.2
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