Dataset

26ai[51]

Chemical Information

InChI	InChI=1S/C10H13NO4S/c1-8-4-6-9(7-5-8)16(13,14)11(2)10(12)15-3/h4-7H,1-3H3
SMILES	COC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1
InChI Key	HNFZTGPTWQRQQX-UHFFFAOYSA-N
Exact Mass	243.280 g/mol

Data and Resources

• 26ai[51]HTML
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• 13c-nuclear-magneti...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p105.s968.d4574
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D4574
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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 : 298.1595 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
562882	PubChem
ZINC000077303493	ZINC
DTXSID10340247	EPA CompTox Dashboard
J141.077F	Nikkaji
The data in this table is sourced from UniChem at EBI.