CID 456982

78621-34-8

Structural Information

Molecular Formula
C13H14Cl2N2O4
SMILES
CC1=NC2=CC(=C(C=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)Cl
InChI
InChI=1S/C13H14Cl2N2O4/c1-5-16-8-2-6(14)7(15)3-9(8)17(5)13-12(20)11(19)10(4-18)21-13/h2-3,10-13,18-20H,4H2,1H3/t10-,11-,12-,13-/m1/s1
InChIKey
SSTOIILSNGGYOF-FDYHWXHSSA-N
Compound name
(2R,3R,4S,5R)-2-(5,6-dichloro-2-methylbenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

332.03305 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.04033 171.8
[M+Na]+ 355.02227 184.3
[M-H]- 331.02577 174.7
[M+NH4]+ 350.06687 186.7
[M+K]+ 370.99621 178.6
[M+H-H2O]+ 315.03031 167.1
[M+HCOO]- 377.03125 179.1
[M+CH3COO]- 391.04690 182.9
[M+Na-2H]- 353.00772 170.2
[M]+ 332.03250 177.1
[M]- 332.03360 177.1
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.