CID 465096

5'-deoxy-2,5,6-trichloro-1-.beta.-d-ribofuranosylbenzimidazole

Structural Information

Molecular Formula
C12H11Cl3N2O3
SMILES
C[C@@H]1C([C@H]([C@@H](O1)N2C3=CC(=C(C=C3N=C2Cl)Cl)Cl)O)O
InChI
InChI=1S/C12H11Cl3N2O3/c1-4-9(18)10(19)11(20-4)17-8-3-6(14)5(13)2-7(8)16-12(17)15/h2-4,9-11,18-19H,1H3/t4-,9?,10-,11-/m1/s1
InChIKey
FHBOHRZOOVSDLE-AKQSNZTFSA-N
Compound name
(2R,4R,5R)-2-methyl-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

335.98352 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.99080 171.8
[M+Na]+ 358.97274 185.0
[M-H]- 334.97624 174.6
[M+NH4]+ 354.01734 187.1
[M+K]+ 374.94668 179.1
[M+H-H2O]+ 318.98078 167.0
[M+HCOO]- 380.98172 175.1
[M+CH3COO]- 394.99737 182.7
[M+Na-2H]- 356.95819 169.6
[M]+ 335.98297 176.8
[M]- 335.98407 176.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.