CID 514805

85714-55-2

Structural Information

Molecular Formula
C11H12FN3O4
SMILES
C#CC1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F
InChI
InChI=1S/C11H12FN3O4/c1-2-5-3-15(11(18)14-9(5)13)10-7(12)8(17)6(4-16)19-10/h1,3,6-8,10,16-17H,4H2,(H2,13,14,18)/t6-,7+,8-,10-/m1/s1
InChIKey
NJJYCPXWFZQVEP-IBCQBUCCSA-N
Compound name
4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

269.08118 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.08846 154.1
[M+Na]+ 292.07040 165.1
[M-H]- 268.07390 153.1
[M+NH4]+ 287.11500 165.0
[M+K]+ 308.04434 161.2
[M+H-H2O]+ 252.07844 139.7
[M+HCOO]- 314.07938 165.5
[M+CH3COO]- 328.09503 201.6
[M+Na-2H]- 290.05585 153.0
[M]+ 269.08063 146.3
[M]- 269.08173 146.3
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.