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

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.