CID 492565

Schembl7210182

Structural Information

Molecular Formula
C14H16Cl3N3O3
SMILES
CC(C)NC1=NC2=C(C(=C(C=C2N1[C@@H]3[C@H]([C@H](CO3)O)O)Cl)Cl)Cl
InChI
InChI=1S/C14H16Cl3N3O3/c1-5(2)18-14-19-11-7(3-6(15)9(16)10(11)17)20(14)13-12(22)8(21)4-23-13/h3,5,8,12-13,21-22H,4H2,1-2H3,(H,18,19)/t8-,12-,13-/m0/s1
InChIKey
HCWRUKNTAABXEC-HJIKLVIJSA-N
Compound name
(2S,3S,4S)-2-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

379.02573 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.03301 184.9
[M+Na]+ 402.01495 196.0
[M-H]- 378.01845 187.7
[M+NH4]+ 397.05955 198.2
[M+K]+ 417.98889 190.3
[M+H-H2O]+ 362.02299 179.8
[M+HCOO]- 424.02393 187.7
[M+CH3COO]- 438.03958 194.4
[M+Na-2H]- 400.00040 181.4
[M]+ 379.02518 189.7
[M]- 379.02628 189.7
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