Dataset

infrared absorption spectroscopy (IR)

Chemical Info

InChI	InChI=1S/C21H17F3N2O9S/c1-33-20(28)18-10-15(35-36(31,32)21(22,23)24)11-25(18)19(27)16-9-14(7-8-17(16)26(29)30)34-12-13-5-3-2-4-6-13/h2-9,11,18H,10,12H2,1H3/t18-/m1/s1
SMILES	COC(=O)[C@H]1CC(=CN1C(=O)c1cc(ccc1[N+](=O)[O-])OCc1ccccc1)OS(=O)(=O)C(F)(F)F
InChI Key	WTSCPKRWCDILIV-GOSISDBHSA-N
Molecular Formula	C21H17F3N2O9S
Exact Mass	530.428 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/WTSCPKRWCDILIV-GOSISDBHSA-N/IR
License URL
Source	https://www.chemotion-repository.net/inchikey/WTSCPKRWCDILIV-GOSISDBHSA-N/IR
Version
Author	Yu-Chieh Huang
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T01:26:33.501533
MetadataModified	2024-09-07T15:36:57.297484
MetadataPublished	2019-06-27

Field	Value
Measurement Technique	infrared absorption spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
138453680	PubChem
The data in this table is sourced from UniChem at EBI.