Dataset

57946-61-9.hmqc

Chemical Info

InChI	InChI=1S/C8H8F3NO/c9-8(10,11)5-13-7-3-1-6(12)2-4-7/h1-4H,5,12H2
SMILES	NC1=CC=C(OCC(F)(F)F)C=C1
InChI Key	OXFDNUZWKFKMSB-UHFFFAOYSA-N
Molecular Formula	C8H8F3NO
Exact Mass	191.150 g/mol

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p10.s67.d354
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D354
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:42:16.717610
MetadataModified	2024-09-23T09:35:17.751829
MetadataPublished	2022-10-28 13:30:58

Field	Value
Measurement Technique	heteronuclear multiple quantum coherence
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm TBI 1H/31P/D-BB Z-GRD Z8704/0003 Temperature : 298.3 K magnetic field strength : 14.096654402599738 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : hmqcgpqf Spectral Width : [9.68664805551337, 200.013327619475] number of data points : [2048, 256] points relaxation time measurement : 1.8 seconds

Data-Source Molecule ID	Data-Source
SCHEMBL9682	SureChEMBL
871203	eMolecules
2777119	PubChem
MCULE-7759311440	Mcule
DTXSID30380382	EPA CompTox Dashboard
CB31500157	ChemicalBook
60004996	NMRShiftDB
J2.992.212H	Nikkaji
ZINC000002555218	ZINC
The data in this table is sourced from UniChem at EBI.