Dataset

2759-55-9.cosy

2759-55-9

Chemical Info

molecular Image

InChI	InChI=1S/C10H13NO/c1-3-10(12)11-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12)
SMILES	CCC(=O)NC1=CC=C(C)C=C1
InChI Key	XWSRKIHDBLVVQU-UHFFFAOYSA-N
Molecular Formula	C10H13NO
Exact Mass	163.220 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p10.s61.d288
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D288
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:41:01.493501
MetadataModified	2024-09-23T09:35:11.450803
MetadataPublished	2022-10-28 13:30:58

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	NMR solvent : Aceton acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm BBI 1H-BB-D Z-GRD LTB Z5542/0003 Temperature : 300 K magnetic field strength : 11.746350827011339 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : cosygs Spectral Width : [9.99735568772369, 9.99735568772369] number of data points : [2048, 512] points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
40055401	NMRShiftDB
ZINC000000400034	ZINC
J1.188.700G	Nikkaji
MolPort-000-137-802	MolPort
MCULE-6249366258	Mcule
235816	PubChem
SCHEMBL2625088	SureChEMBL
2759-55-9	ACToR
4338547	eMolecules
46489855	PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.