CID 469439

Schembl8184039

Structural Information

Molecular Formula
C12H11Cl3N2O4
SMILES
C1=C(C=C(C2=C1N(C(=N2)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)Cl
InChI
InChI=1S/C12H11Cl3N2O4/c13-4-1-5(14)8-6(2-4)17(12(15)16-8)11-10(20)9(19)7(3-18)21-11/h1-2,7,9-11,18-20H,3H2/t7-,9-,10-,11-/m1/s1
InChIKey
PJVQBLHEPJTSBM-QCNRFFRDSA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,4,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

351.97845 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.98573 173.0
[M+Na]+ 374.96767 185.5
[M-H]- 350.97117 174.7
[M+NH4]+ 370.01227 187.0
[M+K]+ 390.94161 179.7
[M+H-H2O]+ 334.97571 168.6
[M+HCOO]- 396.97665 175.1
[M+CH3COO]- 410.99230 183.2
[M+Na-2H]- 372.95312 170.9
[M]+ 351.97790 177.8
[M]- 351.97900 177.8
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