CID 516038

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

Structural Information

Molecular Formula
C13H15ClN2O4S
SMILES
CSC1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C=C(C=C2)Cl
InChI
InChI=1S/C13H15ClN2O4S/c1-21-13-15-7-3-2-6(14)4-8(7)16(13)12-11(19)10(18)9(5-17)20-12/h2-4,9-12,17-19H,5H2,1H3/t9-,10-,11-,12-/m1/s1
InChIKey
ZPWCGYHYDKHOAJ-DDHJBXDOSA-N
Compound name
(2R,3R,4S,5R)-2-(6-chloro-2-methylsulfanylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.0441 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.05138 171.4
[M+Na]+ 353.03332 183.2
[M-H]- 329.03682 175.2
[M+NH4]+ 348.07792 186.6
[M+K]+ 369.00726 178.4
[M+H-H2O]+ 313.04136 167.3
[M+HCOO]- 375.04230 179.4
[M+CH3COO]- 389.05795 182.8
[M+Na-2H]- 351.01877 169.0
[M]+ 330.04355 178.0
[M]- 330.04465 178.0
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.