CID 466021

Schembl8175234

Structural Information

Molecular Formula
C12H11Cl2IN2O4
SMILES
C1=C2C(=CC(=C1Cl)Cl)N(C(=N2)I)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C12H11Cl2IN2O4/c13-4-1-6-7(2-5(4)14)17(12(15)16-6)11-10(20)9(19)8(3-18)21-11/h1-2,8-11,18-20H,3H2/t8-,9-,10-,11-/m1/s1
InChIKey
RPYKYJLSOYONBI-GWOFURMSSA-N
Compound name
(2R,3R,4S,5R)-2-(5,6-dichloro-2-iodobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

443.91406 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.92134 173.1
[M+Na]+ 466.90328 178.6
[M-H]- 442.90678 169.4
[M+NH4]+ 461.94788 183.3
[M+K]+ 482.87722 178.9
[M+H-H2O]+ 426.91132 165.0
[M+HCOO]- 488.91226 176.6
[M+CH3COO]- 502.92791 180.3
[M+Na-2H]- 464.88873 161.3
[M]+ 443.91351 175.4
[M]- 443.91461 175.4
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

patents stripe