CID 516039

2-benzylthio-6-chloro-1-(.beta.-d-ribofuranosyl)benzimidazole

Structural Information

Molecular Formula
C19H19ClN2O4S
SMILES
C1=CC=C(C=C1)CSC2=NC3=C(N2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C=C(C=C3)Cl
InChI
InChI=1S/C19H19ClN2O4S/c20-12-6-7-13-14(8-12)22(18-17(25)16(24)15(9-23)26-18)19(21-13)27-10-11-4-2-1-3-5-11/h1-8,15-18,23-25H,9-10H2/t15-,16-,17-,18-/m1/s1
InChIKey
FABMWZVKBWFPMG-BRSBDYLESA-N
Compound name
(2R,3R,4S,5R)-2-(2-benzylsulfanyl-6-chlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.0754 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.08268 191.5
[M+Na]+ 429.06462 202.2
[M-H]- 405.06812 198.2
[M+NH4]+ 424.10922 203.2
[M+K]+ 445.03856 196.0
[M+H-H2O]+ 389.07266 185.9
[M+HCOO]- 451.07360 199.2
[M+CH3COO]- 465.08925 201.4
[M+Na-2H]- 427.05007 188.4
[M]+ 406.07485 198.0
[M]- 406.07595 198.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.