CID 164486

Doranidazole

Structural Information

Molecular Formula
C8H13N3O6
SMILES
C1=CN(C(=N1)[N+](=O)[O-])CO[C@@H](CO)[C@@H](CO)O
InChI
InChI=1S/C8H13N3O6/c12-3-6(14)7(4-13)17-5-10-2-1-9-8(10)11(15)16/h1-2,6-7,12-14H,3-5H2/t6-,7+/m1/s1
InChIKey
FIITXXIVUIXYMI-RQJHMYQMSA-N
Compound name
(2R,3S)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

31
References

1096
Patents

247.08043 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.08771 149.7
[M+Na]+ 270.06965 156.9
[M+NH4]+ 265.11425 153.1
[M+K]+ 286.04359 160.5
[M-H]- 246.07315 146.9
[M+Na-2H]- 268.05510 150.2
[M]+ 247.07988 149.1
[M]- 247.08098 149.1
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