CID 483938

2'-deoxy-5-(2,2,2-trifluoro-ethyl)-4'-thiouridine

Structural Information

Molecular Formula
C11H13F3N2O4S
SMILES
C1[C@@H]([C@H](S[C@H]1N2C=C(C(=O)NC2=O)CC(F)(F)F)CO)O
InChI
InChI=1S/C11H13F3N2O4S/c12-11(13,14)2-5-3-16(10(20)15-9(5)19)8-1-6(18)7(4-17)21-8/h3,6-8,17-18H,1-2,4H2,(H,15,19,20)/t6-,7+,8+/m0/s1
InChIKey
PUZKEWARCWLCTF-XLPZGREQSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.0548 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.06208 166.5
[M+Na]+ 349.04402 176.0
[M-H]- 325.04752 163.6
[M+NH4]+ 344.08862 178.7
[M+K]+ 365.01796 170.0
[M+H-H2O]+ 309.05206 158.1
[M+HCOO]- 371.05300 173.9
[M+CH3COO]- 385.06865 196.3
[M+Na-2H]- 347.02947 163.6
[M]+ 326.05425 162.8
[M]- 326.05535 162.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.