CID 495278

Nsc648476

Structural Information

Molecular Formula
C17H14F2N2O5
SMILES
C1[C@H]([C@@H](O[C@@H]1N2C=C(C(=O)NC2=O)C#CC3=CC(=CC(=C3)F)F)CO)O
InChI
InChI=1S/C17H14F2N2O5/c18-11-3-9(4-12(19)5-11)1-2-10-7-21(17(25)20-16(10)24)15-6-13(23)14(8-22)26-15/h3-5,7,13-15,22-23H,6,8H2,(H,20,24,25)/t13-,14+,15+/m1/s1
InChIKey
VJXVXULNRNTVSP-ILXRZTDVSA-N
Compound name
5-[2-(3,5-difluorophenyl)ethynyl]-1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.08707 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.09435 177.9
[M+Na]+ 387.07629 189.5
[M-H]- 363.07979 177.3
[M+NH4]+ 382.12089 184.9
[M+K]+ 403.05023 182.2
[M+H-H2O]+ 347.08433 161.7
[M+HCOO]- 409.08527 186.3
[M+CH3COO]- 423.10092 211.9
[M+Na-2H]- 385.06174 174.5
[M]+ 364.08652 169.5
[M]- 364.08762 169.5
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.