Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C11H18OS2/c1-4-10(12)7-8(2)9(3)11-13-5-6-14-11/h8H,4-7H2,1-3H3
SMILES	CCC(=O)CC(C(=C1SCCS1)C)C
InChI Key	AGKKZIFNAVODRD-UHFFFAOYSA-N
Molecular Formula	C11H18OS2
Exact Mass	230.390 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/AGKKZIFNAVODRD-UHFFFAOYSA-N/Mass
License URL
Source	https://www.chemotion-repository.net/inchikey/AGKKZIFNAVODRD-UHFFFAOYSA-N/Mass
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-06T22:22:34.985472
MetadataModified	2024-09-07T14:17:52.393203
MetadataPublished	2018-04-28

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
133053735	PubChem
The data in this table is sourced from UniChem at EBI.