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

literature stripe

Patent stripe

patents stripe