Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C12H16O3S2/c1-15-11(14)10(8-3-4-9(13)7-8)12-16-5-2-6-17-12/h8H,2-7H2,1H3
SMILES	COC(=O)C(=C1SCCCS1)C1CCC(=O)C1
InChI Key	LXIYELLFKPNDKG-UHFFFAOYSA-N
Molecular Formula	C12H16O3S2
Exact Mass	272.384 g/mol

Data and Resources

• mass spectrometry (MS)HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/LXIYELLFKPNDKG-UHFFFAOYSA-N/Mass
License URL
Source	https://www.chemotion-repository.net/inchikey/LXIYELLFKPNDKG-UHFFFAOYSA-N/Mass
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-06T22:25:36.152677
MetadataModified	2024-09-07T14:23:07.921047
MetadataPublished	2018-05-16

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
133083268	PubChem
The data in this table is sourced from UniChem at EBI.