Dataset

620-71-3.proton

Chemical Info

InChI	InChI=1S/C9H11NO/c1-2-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)
SMILES	CCC(=O)NC1=CC=CC=C1
InChI Key	ZTHRQJQJODGZHV-UHFFFAOYSA-N
Molecular Formula	C9H11NO
Exact Mass	149.190 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p10.s62.d290
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D290
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:40:32.580148
MetadataModified	2024-09-23T09:35:06.875066
MetadataPublished	2022-10-28 13:30:58

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm BBI 1H-BB-D Z-GRD LTB Z5542/0003 Temperature : 283 K magnetic field strength : 11.746350827011339 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 9.18874585008181 number of data points : 8192 points relaxation time measurement : 1.2 seconds

Data-Source Molecule ID	Data-Source
14992184	PubChem: Thomson Pharma
UYP5ZQI00T	FDA SRS
SCHEMBL9706	SureChEMBL
620-71-3	ACToR
12107	PubChem
MCULE-9489768560	Mcule
20209268	NMRShiftDB
1060361	eMolecules
CHEMBL1870645	ChEMBL
CB3206021	ChemicalBook
HMDB0255232	Human Metabolome Database
J6.825J	Nikkaji
ZINC000000399967	ZINC
DTXSID0060721	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.