CID 100551

5-fluorozebularine

Structural Information

Molecular Formula
C9H11FN2O5
SMILES
C1=C(C=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)F
InChI
InChI=1S/C9H11FN2O5/c10-4-1-11-9(16)12(2-4)8-7(15)6(14)5(3-13)17-8/h1-2,5-8,13-15H,3H2/t5-,6-,7-,8-/m1/s1
InChIKey
BISROEGZKWHITE-WCTZXXKLSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

20
Patents

246.0652 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.07248 148.9
[M+Na]+ 269.05442 158.6
[M-H]- 245.05792 149.5
[M+NH4]+ 264.09902 162.4
[M+K]+ 285.02836 156.2
[M+H-H2O]+ 229.06246 141.3
[M+HCOO]- 291.06340 164.7
[M+CH3COO]- 305.07905 184.5
[M+Na-2H]- 267.03987 150.3
[M]+ 246.06465 147.6
[M]- 246.06575 147.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.