CID 469444

4,6-dichloro-2-methylthio-1-.beta.-d-ribofuranosylbenzimidazole

Structural Information

Molecular Formula
C13H14Cl2N2O4S
SMILES
CSC1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C=C(C=C2Cl)Cl
InChI
InChI=1S/C13H14Cl2N2O4S/c1-22-13-16-9-6(15)2-5(14)3-7(9)17(13)12-11(20)10(19)8(4-18)21-12/h2-3,8,10-12,18-20H,4H2,1H3/t8-,10-,11-,12-/m1/s1
InChIKey
OMYMGXBBPFOSNO-HJQYOEGKSA-N
Compound name
(2R,3R,4S,5R)-2-(4,6-dichloro-2-methylsulfanylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.00513 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.01241 177.5
[M+Na]+ 386.99435 190.1
[M-H]- 362.99785 181.1
[M+NH4]+ 382.03895 192.1
[M+K]+ 402.96829 184.6
[M+H-H2O]+ 347.00239 174.3
[M+HCOO]- 409.00333 180.5
[M+CH3COO]- 423.01898 188.3
[M+Na-2H]- 384.97980 173.9
[M]+ 364.00458 185.3
[M]- 364.00568 185.3
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.