CID 513031

5,6-dichloro-2-(methylsulfonyl)-1-.beta-d-ribofuranosylbenzimidazole

Structural Information

Molecular Formula
C13H14Cl2N2O6S
SMILES
CS(=O)(=O)C1=NC2=CC(=C(C=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)Cl
InChI
InChI=1S/C13H14Cl2N2O6S/c1-24(21,22)13-16-7-2-5(14)6(15)3-8(7)17(13)12-11(20)10(19)9(4-18)23-12/h2-3,9-12,18-20H,4H2,1H3/t9-,10-,11-,12-/m1/s1
InChIKey
FGKVHIWRQYXTOC-DDHJBXDOSA-N
Compound name
(2R,3R,4S,5R)-2-(5,6-dichloro-2-methylsulfonylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.99496 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.00224 183.9
[M+Na]+ 418.98418 196.3
[M-H]- 394.98768 187.9
[M+NH4]+ 414.02878 196.8
[M+K]+ 434.95812 191.7
[M+H-H2O]+ 378.99222 181.3
[M+HCOO]- 440.99316 185.9
[M+CH3COO]- 455.00881 207.9
[M+Na-2H]- 416.96963 182.2
[M]+ 395.99441 192.5
[M]- 395.99551 192.5
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.