CID 512634

1-[(3s,5s,6r)-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione

Structural Information

Molecular Formula
C11H13F3N2O5
SMILES
C1[C@@H](CO[C@@H]([C@H]1O)CO)N2C=C(C(=O)NC2=O)C(F)(F)F
InChI
InChI=1S/C11H13F3N2O5/c12-11(13,14)6-2-16(10(20)15-9(6)19)5-1-7(18)8(3-17)21-4-5/h2,5,7-8,17-18H,1,3-4H2,(H,15,19,20)/t5-,7-,8+/m0/s1
InChIKey
LVGLDFXDHXCWBE-APQOSEDMSA-N
Compound name
1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.07767 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.08495 165.5
[M+Na]+ 333.06689 174.4
[M-H]- 309.07039 162.9
[M+NH4]+ 328.11149 174.4
[M+K]+ 349.04083 170.6
[M+H-H2O]+ 293.07493 155.5
[M+HCOO]- 355.07587 174.8
[M+CH3COO]- 369.09152 195.9
[M+Na-2H]- 331.05234 167.1
[M]+ 310.07712 159.2
[M]- 310.07822 159.2
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.