CID 492195

Schembl9245224

Structural Information

Molecular Formula
C12H11BrCl2N2O3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C3=CC(=C(C=C3N=C2Br)Cl)Cl)CO)O
InChI
InChI=1S/C12H11BrCl2N2O3/c13-12-16-7-1-5(14)6(15)2-8(7)17(12)11-3-9(19)10(4-18)20-11/h1-2,9-11,18-19H,3-4H2/t9-,10+,11+/m0/s1
InChIKey
YRABJSACOQEVFZ-HBNTYKKESA-N
Compound name
(2R,3S,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

379.933 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.94028 174.5
[M+Na]+ 402.92222 190.2
[M-H]- 378.92572 181.0
[M+NH4]+ 397.96682 191.9
[M+K]+ 418.89616 177.1
[M+H-H2O]+ 362.93026 175.4
[M+HCOO]- 424.93120 181.9
[M+CH3COO]- 438.94685 187.8
[M+Na-2H]- 400.90767 175.6
[M]+ 379.93245 197.3
[M]- 379.93355 197.3
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