CID 469442

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

Structural Information

Molecular Formula
C12H13Cl2N3O4
SMILES
C1=C(C=C(C2=C1N(C(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)Cl
InChI
InChI=1S/C12H13Cl2N3O4/c13-4-1-5(14)8-6(2-4)17(12(15)16-8)11-10(20)9(19)7(3-18)21-11/h1-2,7,9-11,18-20H,3H2,(H2,15,16)/t7-,9-,10-,11-/m1/s1
InChIKey
GXIMEZFBLSTJNA-QCNRFFRDSA-N
Compound name
(2R,3R,4S,5R)-2-(2-amino-4,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.02832 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.03560 172.0
[M+Na]+ 356.01754 183.9
[M-H]- 332.02104 174.7
[M+NH4]+ 351.06214 186.2
[M+K]+ 371.99148 178.3
[M+H-H2O]+ 316.02558 167.2
[M+HCOO]- 378.02652 180.1
[M+CH3COO]- 392.04217 182.7
[M+Na-2H]- 354.00299 170.6
[M]+ 333.02777 175.5
[M]- 333.02887 175.5
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.