CID 469769

1-(2,3-dideoxy-2,2-difluoro-.beta.-l-glyceropentofuranosyl)-5-fluorouracil

Structural Information

Molecular Formula
C9H9F3N2O4
SMILES
C1[C@@H](O[C@@H](C1(F)F)N2C=C(C(=O)NC2=O)F)CO
InChI
InChI=1S/C9H9F3N2O4/c10-5-2-14(8(17)13-6(5)16)7-9(11,12)1-4(3-15)18-7/h2,4,7,15H,1,3H2,(H,13,16,17)/t4-,7+/m1/s1
InChIKey
LBNCJXFWLQGQNM-FBCQKBJTSA-N
Compound name
1-[(2S,5R)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

266.05145 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.05873 148.1
[M+Na]+ 289.04067 159.9
[M-H]- 265.04417 147.7
[M+NH4]+ 284.08527 163.6
[M+K]+ 305.01461 156.5
[M+H-H2O]+ 249.04871 139.6
[M+HCOO]- 311.04965 163.5
[M+CH3COO]- 325.06530 188.8
[M+Na-2H]- 287.02612 150.3
[M]+ 266.05090 144.8
[M]- 266.05200 144.8
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.