CID 3012551

Chembl2092806

Structural Information

Molecular Formula
C8H9Br3N2O4
SMILES
C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=C(N=C2Br)Br)Br)O)O)O
InChI
InChI=1S/C8H9Br3N2O4/c9-5-6(10)13(8(11)12-5)7-4(16)3(15)2(1-14)17-7/h2-4,7,14-16H,1H2/t2-,3-,4-,7-/m1/s1
InChIKey
PFIVYLCJNNMZQJ-WVQVIYPNSA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,4,5-tribromoimidazol-1-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

433.81125 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.81853 155.2
[M+Na]+ 456.80047 163.2
[M-H]- 432.80397 159.8
[M+NH4]+ 451.84507 167.3
[M+K]+ 472.77441 149.1
[M+H-H2O]+ 416.80851 169.5
[M+HCOO]- 478.80945 162.0
[M+CH3COO]- 492.82510 222.9
[M+Na-2H]- 454.78592 156.4
[M]+ 433.81070 195.2
[M]- 433.81180 195.2
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.