CID 513022

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

Structural Information

Molecular Formula
C19H17Cl2FN2O4S
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)F
InChI
InChI=1S/C19H17Cl2FN2O4S/c20-11-5-13-14(6-12(11)21)24(18-17(27)16(26)15(7-25)28-18)19(23-13)29-8-9-1-3-10(22)4-2-9/h1-6,15-18,25-27H,7-8H2/t15-,16-,17-,18-/m1/s1
InChIKey
XPZYWUGZNSLCHK-BRSBDYLESA-N
Compound name
(2R,3R,4S,5R)-2-[5,6-dichloro-2-[(4-fluorophenyl)methylsulfanyl]benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.027 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.03428 199.8
[M+Na]+ 481.01622 212.0
[M-H]- 457.01972 205.1
[M+NH4]+ 476.06082 210.3
[M+K]+ 496.99016 205.0
[M+H-H2O]+ 441.02426 194.2
[M+HCOO]- 503.02520 201.3
[M+CH3COO]- 517.04085 208.8
[M+Na-2H]- 479.00167 194.3
[M]+ 458.02645 207.3
[M]- 458.02755 207.3
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.