CID 469423

2-chloro-5,6-difluoro-1-(beta-d-ribofuranosyl)benzimidazole

Structural Information

Molecular Formula
C12H11ClF2N2O4
SMILES
C1=C2C(=CC(=C1F)F)N(C(=N2)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C12H11ClF2N2O4/c13-12-16-6-1-4(14)5(15)2-7(6)17(12)11-10(20)9(19)8(3-18)21-11/h1-2,8-11,18-20H,3H2/t8-,9-,10-,11-/m1/s1
InChIKey
ITDJEYVPFRMYES-GWOFURMSSA-N
Compound name
(2R,3R,4S,5R)-2-(2-chloro-5,6-difluorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

320.03754 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.04482 164.7
[M+Na]+ 343.02676 177.6
[M-H]- 319.03026 165.9
[M+NH4]+ 338.07136 179.6
[M+K]+ 359.00070 172.2
[M+H-H2O]+ 303.03480 158.0
[M+HCOO]- 365.03574 175.5
[M+CH3COO]- 379.05139 176.1
[M+Na-2H]- 341.01221 163.4
[M]+ 320.03699 166.8
[M]- 320.03809 166.8
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

patents stripe