CID 512678

5-(2,2,2-trifluoroethyl)-6-aza-2'-deoxyuridine

Structural Information

Molecular Formula
C10H12F3N3O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C(=O)NC(=O)C(=N2)CC(F)(F)F)CO)O
InChI
InChI=1S/C10H12F3N3O5/c11-10(12,13)2-4-8(19)14-9(20)16(15-4)7-1-5(18)6(3-17)21-7/h5-7,17-18H,1-3H2,(H,14,19,20)/t5-,6+,7+/m0/s1
InChIKey
ZELMDIQXLJNQQP-RRKCRQDMSA-N
Compound name
2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2,2-trifluoroethyl)-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.0729 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.08018 163.7
[M+Na]+ 334.06212 173.7
[M-H]- 310.06562 160.4
[M+NH4]+ 329.10672 173.1
[M+K]+ 350.03606 169.9
[M+H-H2O]+ 294.07016 154.1
[M+HCOO]- 356.07110 174.3
[M+CH3COO]- 370.08675 195.1
[M+Na-2H]- 332.04757 164.3
[M]+ 311.07235 159.7
[M]- 311.07345 159.7
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.