CID 501427

Chembl129231

Structural Information

Molecular Formula
C10H11FN2O3S
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C(=C[C@@H](S2)CO)F
InChI
InChI=1S/C10H11FN2O3S/c1-5-3-13(10(16)12-8(5)15)9-7(11)2-6(4-14)17-9/h2-3,6,9,14H,4H2,1H3,(H,12,15,16)/t6-,9+/m1/s1
InChIKey
IAYDHFWPBIVIBO-MUWHJKNJSA-N
Compound name
1-[(2S,5R)-3-fluoro-5-(hydroxymethyl)-2,5-dihydrothiophen-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

258.04745 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.05473 151.8
[M+Na]+ 281.03667 163.3
[M-H]- 257.04017 153.5
[M+NH4]+ 276.08127 167.8
[M+K]+ 297.01061 157.7
[M+H-H2O]+ 241.04471 144.7
[M+HCOO]- 303.04565 166.0
[M+CH3COO]- 317.06130 187.7
[M+Na-2H]- 279.02212 150.3
[M]+ 258.04690 152.4
[M]- 258.04800 152.4
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