CID 11242315

Rx-3117

Structural Information

Molecular Formula
C10H12FN3O4
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H](C(=C2F)CO)O)O
InChI
InChI=1S/C10H12FN3O4/c11-6-4(3-15)8(16)9(17)7(6)14-2-1-5(12)13-10(14)18/h1-2,7-9,15-17H,3H2,(H2,12,13,18)/t7-,8-,9+/m1/s1
InChIKey
QLLGKCJUPWYJON-HLTSFMKQSA-N
Compound name
4-amino-1-[(1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

17
References

118
Patents

257.08118 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.08846 153.1
[M+Na]+ 280.07040 163.4
[M-H]- 256.07390 153.2
[M+NH4]+ 275.11500 167.3
[M+K]+ 296.04434 158.9
[M+H-H2O]+ 240.07844 145.4
[M+HCOO]- 302.07938 171.2
[M+CH3COO]- 316.09503 190.9
[M+Na-2H]- 278.05585 153.0
[M]+ 257.08063 150.3
[M]- 257.08173 150.3
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