CID 492194

Chembl1791301

Structural Information

Molecular Formula
C12H11Cl3N2O3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C3=CC(=C(C=C3N=C2Cl)Cl)Cl)CO)O
InChI
InChI=1S/C12H11Cl3N2O3/c13-5-1-7-8(2-6(5)14)17(12(15)16-7)11-3-9(19)10(4-18)20-11/h1-2,9-11,18-19H,3-4H2/t9-,10+,11+/m0/s1
InChIKey
JMSSYCRVNGTVGF-HBNTYKKESA-N
Compound name
(2R,3S,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

335.98352 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.99080 171.3
[M+Na]+ 358.97274 183.7
[M-H]- 334.97624 173.8
[M+NH4]+ 354.01734 186.4
[M+K]+ 374.94668 177.8
[M+H-H2O]+ 318.98078 166.2
[M+HCOO]- 380.98172 174.6
[M+CH3COO]- 394.99737 182.0
[M+Na-2H]- 356.95819 169.8
[M]+ 335.98297 176.0
[M]- 335.98407 176.0
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

patents stripe