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Metamizole
SpectraBase Compound ID 3wEL4xS9bL3
InChI InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)
InChIKey LVWZTYCIRDMTEY-UHFFFAOYSA-N
Mol Weight 311.36 g/mol
Molecular Formula C13H17N3O4S
Exact Mass 311.093977 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Djhl8OfcP32
Name Metamizole
CAS Registry Number 50567-35-6
Classification Pharmaceutical drug, analgesic
Comments Spectrum verified by independent measurements in external laboratories
Copyright Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 311.093977209 u
Formula C13H17N3O4S
InChI InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)
InChIKey LVWZTYCIRDMTEY-UHFFFAOYSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 311.356 g/mol
Nominal Mass 311 u
Quality 996
Retention Index 1983
SMILES OS(CN(C=1C(N(N(C1C)C)C=1C=CC=CC1)=O)C)(=O)=O
SPLASH splash10-00xr-9720000000-056c22f831cfb6c16fcc
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms Dipyrone N-Methyl-N-(2,3-dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)amino-methanesulphonic acid
Technique GC/MS
Wiley ID DD2024_001942