Dataset

gas chromatography-mass spectrometry (GCMS)

Chemical Info

InChI	InChI=1S/C16H14O5/c1-19-14-8-5-12(16(18)20-2)9-15(14)21-13-6-3-11(10-17)4-7-13/h3-10H,1-2H3
SMILES	COC(=O)c1ccc(c(c1)Oc1ccc(cc1)C=O)OC
InChI Key	IQLDYSJYDUZNNV-UHFFFAOYSA-N
Molecular Formula	C16H14O5
Exact Mass	286.279 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/IQLDYSJYDUZNNV-UHFFFAOYSA-N/Mass/GCMS.1
License URL
Source	https://www.chemotion-repository.net/inchikey/IQLDYSJYDUZNNV-UHFFFAOYSA-N/Mass/GCMS.1
Version
Author	Frederic Witkind Hirth
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-06T21:20:47.523434
MetadataModified	2024-09-07T13:46:40.631575
MetadataPublished	2014-08-21

Field	Value
Measurement Technique	gas chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
15492281	PubChem: Thomson Pharma
J1.367.649F	Nikkaji
ZINC000014502237	ZINC
10469214	PubChem
70000865	NMRShiftDB
The data in this table is sourced from UniChem at EBI.