Dataset

57946-61-9.hmbc

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

• 57946-61-9.hmbcHTML
  Explore

  • More information
  • Go to resource

• heteronuclear-multi...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p10.s67.d360
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D360
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:42:10.376758
MetadataModified	2024-09-23T09:35:17.441353
MetadataPublished	2022-10-28 13:30:58

Field	Value
Measurement Technique	heteronuclear multiple bond 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 : 297.9 K magnetic field strength : 14.096654402599738 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : hmbcgplpndqf Spectral Width : [9.68664805551337, 200] number of data points : [2048, 512] points relaxation time measurement : 1.8 seconds

Data-Source Molecule ID	Data-Source
871203	eMolecules
SCHEMBL9682	SureChEMBL
2777119	PubChem
MCULE-7759311440	Mcule
MolPort-000-873-408	MolPort
ZINC000002555218	ZINC
60004996	NMRShiftDB
DTXSID30380382	EPA CompTox Dashboard
J2.992.212H	Nikkaji
CB31500157	ChemicalBook
The data in this table is sourced from UniChem at EBI.