CID 513021

5,6-dichloro-2-[(4-bromobenzyl)thio]-1-.beta.-d-ribofuranosylbenzimidazole

Structural Information

Molecular Formula
C19H17BrCl2N2O4S
SMILES
C1=CC(=CC=C1CSC2=NC3=CC(=C(C=C3N2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl)Cl)Br
InChI
InChI=1S/C19H17BrCl2N2O4S/c20-10-3-1-9(2-4-10)8-29-19-23-13-5-11(21)12(22)6-14(13)24(19)18-17(27)16(26)15(7-25)28-18/h1-6,15-18,25-27H,7-8H2/t15-,16-,17-,18-/m1/s1
InChIKey
LKTNHIYNGXLXHU-BRSBDYLESA-N
Compound name
(2R,3R,4S,5R)-2-[2-[(4-bromophenyl)methylsulfanyl]-5,6-dichlorobenzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

517.94696 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.95424 200.2
[M+Na]+ 540.93618 215.1
[M-H]- 516.93968 209.3
[M+NH4]+ 535.98078 212.7
[M+K]+ 556.91012 201.6
[M+H-H2O]+ 500.94422 202.0
[M+HCOO]- 562.94516 201.6
[M+CH3COO]- 576.96081 211.4
[M+Na-2H]- 538.92163 197.5
[M]+ 517.94641 226.2
[M]- 517.94751 226.2
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.