CID 469446

2,4,5-trichloro-1-.beta.-d-ribofuranosylbenzimidazole

Structural Information

Molecular Formula
C12H11Cl3N2O4
SMILES
C1=CC(=C(C2=C1N(C(=N2)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)Cl
InChI
InChI=1S/C12H11Cl3N2O4/c13-4-1-2-5-8(7(4)14)16-12(15)17(5)11-10(20)9(19)6(3-18)21-11/h1-2,6,9-11,18-20H,3H2/t6-,9-,10-,11-/m1/s1
InChIKey
KFCWPXAJZRFRDP-FOBYXSAKSA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,4,5-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.97845 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.98573 173.0
[M+Na]+ 374.96767 185.5
[M-H]- 350.97117 174.7
[M+NH4]+ 370.01227 187.0
[M+K]+ 390.94161 179.7
[M+H-H2O]+ 334.97571 168.6
[M+HCOO]- 396.97665 175.1
[M+CH3COO]- 410.99230 183.2
[M+Na-2H]- 372.95312 170.9
[M]+ 351.97790 177.8
[M]- 351.97900 177.8
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.