CID 3007816

Chembl2115397

Structural Information

Molecular Formula
C9H9F2N3O2S
SMILES
C1=C([C@@H](S[C@@H]1N2C=C(C(=NC2=O)N)F)CO)F
InChI
InChI=1S/C9H9F2N3O2S/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-/m0/s1
InChIKey
NLOCXOKDFTZLFE-BQBZGAKWSA-N
Compound name
4-amino-5-fluoro-1-[(2S,5S)-4-fluoro-5-(hydroxymethyl)-2,5-dihydrothiophen-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

261.03836 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.04564 150.5
[M+Na]+ 284.02758 161.9
[M-H]- 260.03108 151.7
[M+NH4]+ 279.07218 166.5
[M+K]+ 300.00152 156.5
[M+H-H2O]+ 244.03562 142.0
[M+HCOO]- 306.03656 165.5
[M+CH3COO]- 320.05221 192.8
[M+Na-2H]- 282.01303 149.0
[M]+ 261.03781 149.1
[M]- 261.03891 149.1
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.