CID 513023

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

Structural Information

Molecular Formula
C20H20Cl2N2O4S
SMILES
CC1=CC=C(C=C1)CSC2=NC3=CC(=C(C=C3N2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl)Cl
InChI
InChI=1S/C20H20Cl2N2O4S/c1-10-2-4-11(5-3-10)9-29-20-23-14-6-12(21)13(22)7-15(14)24(20)19-18(27)17(26)16(8-25)28-19/h2-7,16-19,25-27H,8-9H2,1H3/t16-,17-,18-,19-/m1/s1
InChIKey
VSNMJSMVVIITRP-NCXUSEDFSA-N
Compound name
(2R,3R,4S,5R)-2-[5,6-dichloro-2-[(4-methylphenyl)methylsulfanyl]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.0521 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.05938 202.8
[M+Na]+ 477.04132 214.6
[M-H]- 453.04482 209.4
[M+NH4]+ 472.08592 213.6
[M+K]+ 493.01526 207.8
[M+H-H2O]+ 437.04936 198.0
[M+HCOO]- 499.05030 205.0
[M+CH3COO]- 513.06595 212.0
[M+Na-2H]- 475.02677 197.3
[M]+ 454.05155 211.5
[M]- 454.05265 211.5
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.