CID 4173

Metronidazole

Structural Information

Molecular Formula
C6H9N3O3
SMILES
CC1=NC=C(N1CCO)[N+](=O)[O-]
InChI
InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
InChIKey
VAOCPAMSLUNLGC-UHFFFAOYSA-N
Compound name
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

14826
References

142646
Patents

171.06439 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.07167 132.7
[M+Na]+ 194.05361 141.4
[M-H]- 170.05711 133.2
[M+NH4]+ 189.09821 151.1
[M+K]+ 210.02755 136.1
[M+H-H2O]+ 154.06165 130.8
[M+HCOO]- 216.06259 156.3
[M+CH3COO]- 230.07824 170.5
[M+Na-2H]- 192.03906 140.0
[M]+ 171.06384 132.1
[M]- 171.06494 132.1
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