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Metamizole-m (bisnor,-CH2-SO3H) ac

View entire compound with spectra: 1 FTIR, and 1 MS (GC)

Metamizole-m (bisnor,-CH2-SO3H) ac
SpectraBase Compound ID 12tU1iOMDfR
InChI InChI=1S/C12H13N3O2/c1-8-11(13-9(2)16)12(17)15(14-8)10-6-4-3-5-7-10/h3-7,14H,1-2H3,(H,13,16)
InChIKey SSFAVAJPXJFYHH-UHFFFAOYSA-N
Mol Weight 231.25 g/mol
Molecular Formula C12H13N3O2
Exact Mass 231.100777 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7MmlXByre57
Name Metamizole-m (bisnor,-CH2-SO3H) ac
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 231.100776669 u
Formula C12H13N3O2
InChI InChI=1S/C12H13N3O2/c1-8-11(13-9(2)16)12(17)15(14-8)10-6-4-3-5-7-10/h3-7,14H,1-2H3,(H,13,16)
InChIKey SSFAVAJPXJFYHH-UHFFFAOYSA-N
Molecular Weight 231.255 g/mol
SMILES C1(N(NC(=C1NC(=O)C)C)C1=CC=CC=C1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.975072