CID 516050

Schembl7044100

Structural Information

Molecular Formula
C13H13Cl3N2O4
SMILES
COC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=CC(=C(C=C3N=C2Cl)Cl)Cl)O)O
InChI
InChI=1S/C13H13Cl3N2O4/c1-21-4-9-10(19)11(20)12(22-9)18-8-3-6(15)5(14)2-7(8)17-13(18)16/h2-3,9-12,19-20H,4H2,1H3/t9-,10-,11-,12-/m1/s1
InChIKey
XMBMJXJVRHQYLU-DDHJBXDOSA-N
Compound name
(2R,3S,4R,5R)-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

365.99408 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.00136 177.7
[M+Na]+ 388.98330 190.2
[M-H]- 364.98680 180.5
[M+NH4]+ 384.02790 191.8
[M+K]+ 404.95724 184.9
[M+H-H2O]+ 348.99134 172.7
[M+HCOO]- 410.99228 180.9
[M+CH3COO]- 425.00793 188.1
[M+Na-2H]- 386.96875 175.4
[M]+ 365.99353 184.5
[M]- 365.99463 184.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.