CID 466424

Chembl2448161

Structural Information

Molecular Formula
C9H11F2N3O4
SMILES
C1=C(C(=NC(=O)N1[C@@H]2[C@@H]([C@H]([C@@H](O2)CO)O)F)N)F
InChI
InChI=1S/C9H11F2N3O4/c10-3-1-14(9(17)13-7(3)12)8-5(11)6(16)4(2-15)18-8/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6-,8-/m0/s1
InChIKey
OCMREAUZQAIMOT-GCJQMDKQSA-N
Compound name
4-amino-5-fluoro-1-[(2S,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

263.07178 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.07906 153.6
[M+Na]+ 286.06100 164.0
[M-H]- 262.06450 154.0
[M+NH4]+ 281.10560 166.8
[M+K]+ 302.03494 161.0
[M+H-H2O]+ 246.06904 144.9
[M+HCOO]- 308.06998 170.1
[M+CH3COO]- 322.08563 193.3
[M+Na-2H]- 284.04645 153.5
[M]+ 263.07123 150.3
[M]- 263.07233 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

No patent data available for this compound.