CID 503295

Chembl372644

Structural Information

Molecular Formula
C9H9F2N3O3
SMILES
C1=C([C@H](O[C@H]1N2C=C(C(=NC2=O)N)F)CO)F
InChI
InChI=1S/C9H9F2N3O3/c10-4-1-7(17-6(4)3-15)14-2-5(11)8(12)13-9(14)16/h1-2,6-7,15H,3H2,(H2,12,13,16)/t6-,7-/m1/s1
InChIKey
ZLPXROLFQUPNHI-RNFRBKRXSA-N
Compound name
4-amino-5-fluoro-1-[(2R,5R)-4-fluoro-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

19
Patents

245.0612 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.06848 148.4
[M+Na]+ 268.05042 159.6
[M-H]- 244.05392 150.2
[M+NH4]+ 263.09502 163.0
[M+K]+ 284.02436 156.6
[M+H-H2O]+ 228.05846 139.3
[M+HCOO]- 290.05940 167.7
[M+CH3COO]- 304.07505 191.5
[M+Na-2H]- 266.03587 150.4
[M]+ 245.06065 146.6
[M]- 245.06175 146.6
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