Dataset

19F nuclear magnetic resonance spectroscopy (19F NMR)

Chemical Info

InChI	InChI=1S/C13H10F3IO3/c14-13(15,16)7-3-4-8-9(6-7)11(17)10(2-1-5-18)20-12(8)19/h3-4,6,18H,1-2,5H2
SMILES	OCCCc1oc(=O)c2c(c1I)cc(cc2)C(F)(F)F
InChI Key	PTPZPFDDWCUHOJ-UHFFFAOYSA-N
Molecular Formula	C13H10F3IO3
Exact Mass	398.116 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/PTPZPFDDWCUHOJ-UHFFFAOYSA-N/CHMO0000597
License URL
Source	https://www.chemotion-repository.net/inchikey/PTPZPFDDWCUHOJ-UHFFFAOYSA-N/CHMO0000597
Version
Author	Irina Balova
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T01:02:23.468780
MetadataModified	2024-09-08T01:02:23.468785
MetadataPublished	2023-06-02

Field	Value
Measurement Technique	19F nuclear magnetic resonance spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
168301079	PubChem
The data in this table is sourced from UniChem at EBI.