Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Molecular Formula: C9H14N2O2S
Natural Isotopic Abundance Mass: 214.28466
Mono-Isotopic Molecular Masses:
InChI string: InChI=1S/C9H14N2O2S/c1-6-11-7(4-14-6)8(12)10-5-9(2,3)13/h4,13H,5H2,1-3H3,(H,10,12)
EU-OPENSCREEN: EOS102876Reference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)