CID 516054

Schembl7043075

Structural Information

Molecular Formula
C12H10Cl4N2O3
SMILES
C1=C2C(=CC(=C1Cl)Cl)N(C(=N2)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CCl)O)O
InChI
InChI=1S/C12H10Cl4N2O3/c13-3-8-9(19)10(20)11(21-8)18-7-2-5(15)4(14)1-6(7)17-12(18)16/h1-2,8-11,19-20H,3H2/t8-,9-,10-,11-/m1/s1
InChIKey
LUQRQRRMKSOTHM-GWOFURMSSA-N
Compound name
(2S,3S,4R,5R)-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

369.94455 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.95183 178.4
[M+Na]+ 392.93377 190.6
[M-H]- 368.93727 179.3
[M+NH4]+ 387.97837 191.8
[M+K]+ 408.90771 184.9
[M+H-H2O]+ 352.94181 173.5
[M+HCOO]- 414.94275 176.0
[M+CH3COO]- 428.95840 187.5
[M+Na-2H]- 390.91922 174.8
[M]+ 369.94400 182.2
[M]- 369.94510 182.2
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