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

literature stripe

Patent stripe

patents stripe