CID 3006317

217950-62-4

Structural Information

Molecular Formula
C12H11BrCl2N2O4
SMILES
C1[C@H]([C@H]([C@H]([C@@H](O1)N2C3=CC(=C(C=C3N=C2Br)Cl)Cl)O)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(18)3-21-11/h1-2,8-11,18-20H,3H2/t8-,9-,10-,11-/m1/s1
InChIKey
OOAVDXDURLPULP-GWOFURMSSA-N
Compound name
(2R,3R,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

106
Patents

395.92792 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.93520 173.8
[M+Na]+ 418.91714 188.5
[M-H]- 394.92064 178.8
[M+NH4]+ 413.96174 188.2
[M+K]+ 434.89108 175.4
[M+H-H2O]+ 378.92518 174.4
[M+HCOO]- 440.92612 177.8
[M+CH3COO]- 454.94177 185.9
[M+Na-2H]- 416.90259 175.7
[M]+ 395.92737 194.8
[M]- 395.92847 194.8
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

patents stripe