CID 513020

5,6-dichloro-2-[(3,4-dichlorobenzyl)thio]-1-.beta.-d-ribofuranosylbenzimidazole

Structural Information

Molecular Formula
C19H16Cl4N2O4S
SMILES
C1=CC(=C(C=C1CSC2=NC3=CC(=C(C=C3N2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl)Cl)Cl)Cl
InChI
InChI=1S/C19H16Cl4N2O4S/c20-9-2-1-8(3-10(9)21)7-30-19-24-13-4-11(22)12(23)5-14(13)25(19)18-17(28)16(27)15(6-26)29-18/h1-5,15-18,26-28H,6-7H2/t15-,16-,17-,18-/m1/s1
InChIKey
CBGLACJIVKRQCH-BRSBDYLESA-N
Compound name
(2R,3R,4S,5R)-2-[5,6-dichloro-2-[(3,4-dichlorophenyl)methylsulfanyl]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

507.9585 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.96578 207.9
[M+Na]+ 530.94772 219.3
[M-H]- 506.95122 211.9
[M+NH4]+ 525.99232 216.6
[M+K]+ 546.92166 213.6
[M+H-H2O]+ 490.95576 203.9
[M+HCOO]- 552.95670 199.8
[M+CH3COO]- 566.97235 215.0
[M+Na-2H]- 528.93317 200.4
[M]+ 507.95795 215.4
[M]- 507.95905 215.4
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.