CID 513032

5,6-dichloro-2-(2-propynylthio)-1-.beta.-d-ribofuranosylbenzimidazole

Structural Information

Molecular Formula
C15H14Cl2N2O4S
SMILES
C#CCSC1=NC2=CC(=C(C=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)Cl
InChI
InChI=1S/C15H14Cl2N2O4S/c1-2-3-24-15-18-9-4-7(16)8(17)5-10(9)19(15)14-13(22)12(21)11(6-20)23-14/h1,4-5,11-14,20-22H,3,6H2/t11-,12-,13-,14-/m1/s1
InChIKey
XILAHFMFYVUYJO-AAVRWANBSA-N
Compound name
(2R,3R,4S,5R)-2-(5,6-dichloro-2-prop-2-ynylsulfanylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.00513 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.01241 185.7
[M+Na]+ 410.99435 200.1
[M-H]- 386.99785 187.0
[M+NH4]+ 406.03895 197.6
[M+K]+ 426.96829 192.2
[M+H-H2O]+ 371.00239 175.8
[M+HCOO]- 433.00333 184.2
[M+CH3COO]- 447.01898 194.1
[M+Na-2H]- 408.97980 180.7
[M]+ 388.00458 187.2
[M]- 388.00568 187.2
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.