CID 3012550

Chembl2092805

Structural Information

Molecular Formula
C8H9BrCl2N2O4
SMILES
C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=C(N=C2Br)Cl)Cl)O)O)O
InChI
InChI=1S/C8H9BrCl2N2O4/c9-8-12-5(10)6(11)13(8)7-4(16)3(15)2(1-14)17-7/h2-4,7,14-16H,1H2/t2-,3-,4-,7-/m1/s1
InChIKey
WZXKHIXADNGQNQ-WVQVIYPNSA-N
Compound name
(2R,3R,4S,5R)-2-(2-bromo-4,5-dichloroimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.91226 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.91954 163.4
[M+Na]+ 368.90148 177.8
[M-H]- 344.90498 167.7
[M+NH4]+ 363.94608 180.2
[M+K]+ 384.87542 165.0
[M+H-H2O]+ 328.90952 164.4
[M+HCOO]- 390.91046 169.5
[M+CH3COO]- 404.92611 196.6
[M+Na-2H]- 366.88693 163.1
[M]+ 345.91171 183.5
[M]- 345.91281 183.5
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.