CID 18343

Doxifluridine

Structural Information

Molecular Formula
C9H11FN2O5
SMILES
C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=O)NC2=O)F)O)O
InChI
InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/t3-,5-,6-,8-/m1/s1
InChIKey
ZWAOHEXOSAUJHY-ZIYNGMLESA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

771
References

72983
Patents

246.0652 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.072476 148.5
[M+Na]+ 269.054418 159.4
[M-H]- 245.057924 149.5
[M+NH4]+ 264.099023 162.3
[M+K]+ 285.028358 156.4
[M+H-H2O]+ 229.062460 141.3
[M+HCOO]- 291.063401 164.5
[M+CH3COO]- 305.079051 185.2
[M+Na-2H]- 267.039866 149.2
[M]+ 246.06465142 146.9
[M]- 246.06574858 146.9
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

patents stripe