Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C12H9F3N2/c13-12(14,15)9-3-5-10(6-4-9)17-8-11-2-1-7-16-11/h1-8,16H/b17-8+
SMILES	FC(c1ccc(cc1)/N=C/c1ccc[nH]1)(F)F
InChI Key	DCMIXAPLCVYQTQ-CAOOACKPSA-N
Exact Mass	238.208 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/DCMIXAPLCVYQTQ-CAOOACKPSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/DCMIXAPLCVYQTQ-CAOOACKPSA-N/CHMO0000593
Version
Author	Valentina Ferraro
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:18:56.238153
MetadataModified	2024-09-23T09:22:54.367038
MetadataPublished	2024-04-17

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	temperature : 298.0 K PULPROG : zg30 number of scans : 16 scans title : Dec15-2022 date : 20221215 starting time : 11.47 h instrument : Avance NEO label : VF-140 id : 106344 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
SCHEMBL14081314	SureChEMBL
J1.963.015C	Nikkaji
The data in this table is sourced from UniChem at EBI.