CID 471525

Chembl171878

Structural Information

Molecular Formula
C11H12FN3O4
SMILES
CC(=O)OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=NC2=O)N)F
InChI
InChI=1S/C11H12FN3O4/c1-6(16)18-5-7-2-3-9(19-7)15-4-8(12)10(13)14-11(15)17/h2-4,7,9H,5H2,1H3,(H2,13,14,17)/t7-,9+/m0/s1
InChIKey
PBRYZXYTYWAQSH-IONNQARKSA-N
Compound name
[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

269.08118 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.08846 156.2
[M+Na]+ 292.07040 165.8
[M-H]- 268.07390 160.2
[M+NH4]+ 287.11500 170.1
[M+K]+ 308.04434 164.3
[M+H-H2O]+ 252.07844 147.2
[M+HCOO]- 314.07938 176.9
[M+CH3COO]- 328.09503 197.6
[M+Na-2H]- 290.05585 157.9
[M]+ 269.08063 157.6
[M]- 269.08173 157.6
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