CID 3012549

Chembl2092817

Structural Information

Molecular Formula
C8H9Cl3N2O4
SMILES
C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=C(N=C2Cl)Cl)Cl)O)O)O
InChI
InChI=1S/C8H9Cl3N2O4/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
MQAVFPKBUATAJX-WVQVIYPNSA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,4,5-trichloroimidazol-1-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

301.9628 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.97008 160.4
[M+Na]+ 324.95202 171.2
[M-H]- 300.95552 160.7
[M+NH4]+ 319.99662 174.9
[M+K]+ 340.92596 166.4
[M+H-H2O]+ 284.96006 156.1
[M+HCOO]- 346.96100 162.6
[M+CH3COO]- 360.97665 192.5
[M+Na-2H]- 322.93747 157.5
[M]+ 301.96225 162.3
[M]- 301.96335 162.3
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.