CID 481523

Schembl7208596

Structural Information

Molecular Formula
C11H12FN3O4
SMILES
C#C[C@]1([C@H](C[C@@H](O1)N2C=C(C(=NC2=O)N)F)O)CO
InChI
InChI=1S/C11H12FN3O4/c1-2-11(5-16)7(17)3-8(19-11)15-4-6(12)9(13)14-10(15)18/h1,4,7-8,16-17H,3,5H2,(H2,13,14,18)/t7-,8+,11+/m0/s1
InChIKey
NFKCHWDAWIBZKR-VAOFZXAKSA-N
Compound name
4-amino-1-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

269.08118 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.08846 153.1
[M+Na]+ 292.07040 164.6
[M-H]- 268.07390 152.2
[M+NH4]+ 287.11500 165.7
[M+K]+ 308.04434 160.2
[M+H-H2O]+ 252.07844 139.3
[M+HCOO]- 314.07938 164.7
[M+CH3COO]- 328.09503 200.0
[M+Na-2H]- 290.05585 154.0
[M]+ 269.08063 145.4
[M]- 269.08173 145.4
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