CID 3001700

4,6-dichloro-1-.beta.-d-ribofuranosylbenzimidazole-2-thio

Structural Information

Molecular Formula
C12H12Cl2N2O4S
SMILES
C1=C(C=C(C2=C1N(C(=S)N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)Cl
InChI
InChI=1S/C12H12Cl2N2O4S/c13-4-1-5(14)8-6(2-4)16(12(21)15-8)11-10(19)9(18)7(3-17)20-11/h1-2,7,9-11,17-19H,3H2,(H,15,21)/t7-,9-,10-,11-/m1/s1
InChIKey
PFCGEKHVJIDPQB-QCNRFFRDSA-N
Compound name
5,7-dichloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.98947 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.99675 173.3
[M+Na]+ 372.97869 186.1
[M-H]- 348.98219 175.7
[M+NH4]+ 368.02329 187.7
[M+K]+ 388.95263 179.4
[M+H-H2O]+ 332.98673 170.6
[M+HCOO]- 394.98767 175.3
[M+CH3COO]- 409.00332 183.9
[M+Na-2H]- 370.96414 169.7
[M]+ 349.98892 178.4
[M]- 349.99002 178.4
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.