Dataset

57946-61-9.hmqc

57946-61-9

Chemical Info

molecular Image
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

Metadata Information

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.