CID 492202

Schembl8184210

Structural Information

Molecular Formula
C12H13Cl2N3O3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C3=CC(=C(C=C3N=C2N)Cl)Cl)CO)O
InChI
InChI=1S/C12H13Cl2N3O3/c13-5-1-7-8(2-6(5)14)17(12(15)16-7)11-3-9(19)10(4-18)20-11/h1-2,9-11,18-19H,3-4H2,(H2,15,16)/t9-,10+,11+/m0/s1
InChIKey
KYQNWVPYLOSGQK-HBNTYKKESA-N
Compound name
(2R,3S,5R)-5-(2-amino-5,6-dichlorobenzimidazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

317.0334 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.04068 169.6
[M+Na]+ 340.02262 181.4
[M-H]- 316.02612 173.1
[M+NH4]+ 335.06722 184.9
[M+K]+ 355.99656 175.7
[M+H-H2O]+ 300.03066 164.1
[M+HCOO]- 362.03160 178.9
[M+CH3COO]- 376.04725 180.8
[M+Na-2H]- 338.00807 168.9
[M]+ 317.03285 173.0
[M]- 317.03395 173.0
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