CID 11572473

Chembl377942

Structural Information

Molecular Formula
C9H12FN3O3S
SMILES
C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@H](S2)CO)CO)N)F
InChI
InChI=1S/C9H12FN3O3S/c10-5-1-13(9(16)12-7(5)11)8-4(2-14)6(3-15)17-8/h1,4,6,8,14-15H,2-3H2,(H2,11,12,16)/t4-,6-,8-/m1/s1
InChIKey
QTSAARHIGNTRLI-UEYSZJFGSA-N
Compound name
4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)thietan-2-yl]-5-fluoropyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

261.05835 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.06563 153.7
[M+Na]+ 284.04757 160.6
[M-H]- 260.05107 153.4
[M+NH4]+ 279.09217 160.1
[M+K]+ 300.02151 159.1
[M+H-H2O]+ 244.05561 139.0
[M+HCOO]- 306.05655 165.1
[M+CH3COO]- 320.07220 195.3
[M+Na-2H]- 282.03302 152.2
[M]+ 261.05780 160.9
[M]- 261.05890 160.9
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.