Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C18H16O6/c1-23-17(21)13-7-3-11(4-8-13)15(19)16(20)12-5-9-14(10-6-12)18(22)24-2/h3-10,15,19H,1-2H3
SMILES	COC(=O)c1ccc(cc1)C(=O)C(c1ccc(cc1)C(=O)OC)O
InChI Key	XFRIKHRKYHJNTP-UHFFFAOYSA-N
Molecular Formula	C18H16O6
Exact Mass	328.316 g/mol

Data and Resources

• mass spectrometry (MS)HTML
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• mass-spectrometry

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/XFRIKHRKYHJNTP-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/XFRIKHRKYHJNTP-UHFFFAOYSA-N/CHMO0000470
Version
Author	Simon Oßwald
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T02:45:18.155478
MetadataModified	2024-09-07T17:24:43.066156
MetadataPublished	2020-03-31

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
14121886	PubChem
DTXSID30556242	EPA CompTox Dashboard
J2.345.362B	Nikkaji
SCHEMBL10777249	SureChEMBL
The data in this table is sourced from UniChem at EBI.