CID 512601

1-(2-deoxy-.beta.-d-ribofuranosyl)-2,4-difluoro-5-(2-iodoethynyl)benzene

Structural Information

Molecular Formula
C13H11F2IO3
SMILES
C1[C@@H]([C@H](O[C@H]1C2=C(C=C(C(=C2)C#CI)F)F)CO)O
InChI
InChI=1S/C13H11F2IO3/c14-9-4-10(15)8(3-7(9)1-2-16)12-5-11(18)13(6-17)19-12/h3-4,11-13,17-18H,5-6H2/t11-,12+,13+/m0/s1
InChIKey
UWUBHYABHLDFNL-YNEHKIRRSA-N
Compound name
(2R,3S,5R)-5-[2,4-difluoro-5-(2-iodoethynyl)phenyl]-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.9721 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.97938 162.6
[M+Na]+ 402.96132 167.2
[M-H]- 378.96482 157.1
[M+NH4]+ 398.00592 172.4
[M+K]+ 418.93526 166.9
[M+H-H2O]+ 362.96936 146.8
[M+HCOO]- 424.97030 170.4
[M+CH3COO]- 438.98595 206.5
[M+Na-2H]- 400.94677 151.1
[M]+ 379.97155 152.5
[M]- 379.97265 152.5
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.