CID 470065

Chembl2094070

Structural Information

Molecular Formula
C12H11BrCl2N2O3
SMILES
C[C@H]1[C@H]([C@H]([C@@H](O1)N2C3=CC(=C(C=C3N=C2Br)Cl)Cl)O)O
InChI
InChI=1S/C12H11BrCl2N2O3/c1-4-9(18)10(19)11(20-4)17-8-3-6(15)5(14)2-7(8)16-12(17)13/h2-4,9-11,18-19H,1H3/t4-,9+,10+,11+/m0/s1
InChIKey
YIAOPCDGOMEIQS-UGPZEQBLSA-N
Compound name
(2R,3R,4S,5S)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-5-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

379.933 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.94028 174.8
[M+Na]+ 402.92222 191.2
[M-H]- 378.92572 181.6
[M+NH4]+ 397.96682 192.4
[M+K]+ 418.89616 178.1
[M+H-H2O]+ 362.93026 175.9
[M+HCOO]- 424.93120 182.1
[M+CH3COO]- 438.94685 188.3
[M+Na-2H]- 400.90767 175.2
[M]+ 379.93245 197.8
[M]- 379.93355 197.8
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.