CID 516036

Schembl8183405

Structural Information

Molecular Formula
C12H12Cl2N2O4
SMILES
C1=CC2=C(C=C1Cl)N(C(=N2)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C12H12Cl2N2O4/c13-5-1-2-6-7(3-5)16(12(14)15-6)11-10(19)9(18)8(4-17)20-11/h1-3,8-11,17-19H,4H2/t8-,9-,10-,11-/m1/s1
InChIKey
FFOVOHLMYHGZTB-GWOFURMSSA-N
Compound name
(2R,3R,4S,5R)-2-(2,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

318.01743 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.02471 166.6
[M+Na]+ 341.00665 178.8
[M-H]- 317.01015 169.4
[M+NH4]+ 336.05125 181.8
[M+K]+ 356.98059 173.3
[M+H-H2O]+ 301.01469 161.8
[M+HCOO]- 363.01563 174.3
[M+CH3COO]- 377.03128 178.0
[M+Na-2H]- 338.99210 166.3
[M]+ 318.01688 171.2
[M]- 318.01798 171.2
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