CID 83213

Metronidazole benzoate

Structural Information

Molecular Formula
C13H13N3O4
SMILES
CC1=NC=C(N1CCOC(=O)C2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKey
CUUCCLJJOWSASK-UHFFFAOYSA-N
Compound name
2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

16
References

753
Patents

275.0906 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.09788 159.4
[M+Na]+ 298.07982 171.9
[M+NH4]+ 293.12442 165.3
[M+K]+ 314.05376 171.0
[M-H]- 274.08332 161.9
[M+Na-2H]- 296.06527 165.5
[M]+ 275.09005 161.5
[M]- 275.09115 161.5
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