CID 513017

5,6-dichloro-2-[94-chlorobenzyl)thio]-1-.beta.-d-ribofuranosylbenzimidazole

Structural Information

Molecular Formula
C19H17Cl3N2O4S
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)Cl
InChI
InChI=1S/C19H17Cl3N2O4S/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
MZOWRWQIXJBCDK-BRSBDYLESA-N
Compound name
(2R,3R,4S,5R)-2-[5,6-dichloro-2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

473.99747 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.00475 203.0
[M+Na]+ 496.98669 214.8
[M-H]- 472.99019 208.5
[M+NH4]+ 492.03129 213.1
[M+K]+ 512.96063 208.3
[M+H-H2O]+ 456.99473 198.6
[M+HCOO]- 518.99567 200.3
[M+CH3COO]- 533.01132 211.4
[M+Na-2H]- 494.97214 197.2
[M]+ 473.99692 211.3
[M]- 473.99802 211.3
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.