Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C8H9N3S/c1-12-8-4-2-7(3-5-8)6-10-11-9/h2-5H,6H2,1H3
SMILES	CSc1ccc(cc1)CN=[N+]=[N-]
InChI Key	JMDDLYOZAPJBRC-UHFFFAOYSA-N
Molecular Formula	C8H9N3S
Exact Mass	179.242 g/mol

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.14272/JMDDLYOZAPJBRC-UHFFFAOYSA-N/NMR/13C/CDCl3/62.5.1
License URL
Source	https://www.chemotion-repository.net/inchikey/JMDDLYOZAPJBRC-UHFFFAOYSA-N/NMR/13C/CDCl3/62.5.1
Version
Author	Irina Protasova
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-06T21:23:17.717355
MetadataModified	2024-09-07T13:50:29.455834
MetadataPublished	2014-08-29

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
19896626	PubChem
SCHEMBL9695354	SureChEMBL
The data in this table is sourced from UniChem at EBI.