Dataset

infrared absorption spectroscopy (IR)

Chemical Info

InChI	InChI=1S/C12H15NO3/c1-4-16-12(15)11(14)13-10-8(2)6-5-7-9(10)3/h5-7H,4H2,1-3H3,(H,13,14)
SMILES	CCOC(=O)C(=O)Nc1c(C)cccc1C
InChI Key	XKILREZHHLCALS-UHFFFAOYSA-N
Molecular Formula	C12H15NO3
Exact Mass	221.252 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/XKILREZHHLCALS-UHFFFAOYSA-N/IR.1
License URL
Source	https://www.chemotion-repository.net/inchikey/XKILREZHHLCALS-UHFFFAOYSA-N/IR.1
Version
Author	Nicolai Wippert
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-06T22:20:32.139291
MetadataModified	2024-09-07T14:14:48.716064
MetadataPublished	2016-11-17
Related Molecule

Field	Value
Measurement Technique	infrared absorption spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
ZINC000001624488	ZINC
VUGBOR	CCDC
MCULE-2453409233	Mcule
CHEMBL1974172	ChEMBL
SCHEMBL13779378	SureChEMBL
366750	PubChem
761469	eMolecules
The data in this table is sourced from UniChem at EBI.