Dataset

30j[19]

Chemical Information

InChI	InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3
SMILES	CCNS(=O)(=O)C1=CC=C(C)C=C1
InChI Key	OHPZPBNDOVQJMH-UHFFFAOYSA-N
Molecular Formula	C9H13NO2S
Exact Mass	199.270 g/mol

Data and Resources

• 30j[19]HTML
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• 13c-nuclear-magneti...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p105.s1005.d4648
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D4648
Version
Author
Maintainer
Language	english
MetadataPublished
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 298.159 K magnetic field strength : 9.396159066431597 Tesla number of scans : 1024 scans nuclear magnetic resonance pulse sequence : zgpg30 Spectral Width : 248.43766462855 number of data points : 10 points relaxation time measurement : 1 seconds

Data-Source Molecule ID	Data-Source
992S798SJB	FDA SRS
SCHEMBL126985	SureChEMBL
6637	PubChem
80-39-7	ACToR
15171676	PubChem: Thomson Pharma
8047-99-2	ACToR
505980	eMolecules
MCULE-4784335266	Mcule
20208323	NMRShiftDB
CHEMBL1492809	ChEMBL
CB9493133	ChemicalBook
J45.867H	Nikkaji
DTXSID5025310	EPA CompTox Dashboard
ZINC000000134748	ZINC
CB01452691	ChemicalBook
The data in this table is sourced from UniChem at EBI.