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Metronidazole
SpectraBase Compound ID JFkJwk2sULC
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
Mol Weight 171.16 g/mol
Molecular Formula C6H9N3O3
Exact Mass 171.064391 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 8GRWqhMe98i
Name Metronidazole
CAS Registry Number 443-48-1
Classification Pharmaceutical drug, antibiotic
Comments Spectrum verified by independent measurements in external laboratories
Copyright Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 171.064391159 u
Formula C6H9N3O3
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
Ionization Type Electron Ionization (EI)
Molecular Weight 171.156 g/mol
Nominal Mass 171 u
Quality 915
Retention Index 1592
SMILES OCCN1C([N+](=O)[O-])=CN=C1C
SPLASH splash10-0fl0-9500000000-894aa10a85c08545992b
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms 2-(2-Methyl-5-nitro-imidazol-1-yl)ethanol
Technique GC/MS
Wiley ID DD2024_002451