CID 465094

Bdcrb

Structural Information

Molecular Formula
C12H11BrCl2N2O4
SMILES
C1=C2C(=CC(=C1Cl)Cl)N(C(=N2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C12H11BrCl2N2O4/c13-12-16-6-1-4(14)5(15)2-7(6)17(12)11-10(20)9(19)8(3-18)21-11/h1-2,8-11,18-20H,3H2/t8-,9-,10-,11-/m1/s1
InChIKey
NMAMPJIAXSGTLN-GWOFURMSSA-N
Compound name
(2R,3R,4S,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

35
References

113
Patents

395.92792 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.93520 176.5
[M+Na]+ 418.91714 192.1
[M-H]- 394.92064 182.1
[M+NH4]+ 413.96174 192.7
[M+K]+ 434.89108 178.9
[M+H-H2O]+ 378.92518 177.7
[M+HCOO]- 440.92612 182.5
[M+CH3COO]- 454.94177 189.2
[M+Na-2H]- 416.90259 176.8
[M]+ 395.92737 199.2
[M]- 395.92847 199.2
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.