CID 490422

Chembl2367976

Structural Information

Molecular Formula
C10H11FN2O5
SMILES
C1=C([C@H]([C@H]([C@@H]1N2C=C(C(=O)NC2=O)F)O)O)CO
InChI
InChI=1S/C10H11FN2O5/c11-5-2-13(10(18)12-9(5)17)6-1-4(3-14)7(15)8(6)16/h1-2,6-8,14-16H,3H2,(H,12,17,18)/t6-,7-,8+/m1/s1
InChIKey
XLTHQNOMPHFPMV-PRJMDXOYSA-N
Compound name
1-[(1R,4R,5S)-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]-5-fluoropyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

258.0652 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.07248 151.2
[M+Na]+ 281.05442 162.1
[M-H]- 257.05792 150.4
[M+NH4]+ 276.09902 165.1
[M+K]+ 297.02836 157.1
[M+H-H2O]+ 241.06246 144.0
[M+HCOO]- 303.06340 167.7
[M+CH3COO]- 317.07905 185.5
[M+Na-2H]- 279.03987 151.3
[M]+ 258.06465 149.0
[M]- 258.06575 149.0
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