Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C12H12O5/c1-7(13)11-5-4-10(16-8(2)14)6-12(11)17-9(3)15/h4-6H,1-3H3
SMILES	CC(=O)Oc1ccc(c(c1)OC(=O)C)C(=O)C
InChI Key	FKSHOQTWUWCWTG-UHFFFAOYSA-N
Molecular Formula	C12H12O5
Exact Mass	236.221 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/FKSHOQTWUWCWTG-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/FKSHOQTWUWCWTG-UHFFFAOYSA-N/CHMO0000470
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:12:24.828522
MetadataModified	2024-09-08T03:12:24.828528
MetadataPublished	2024-03-21

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
J821.621E	Nikkaji
DTXSID70408534	EPA CompTox Dashboard
5122453	PubChem
SCHEMBL11386187	SureChEMBL
The data in this table is sourced from UniChem at EBI.