Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C21H22OS2/c1-16(22)15-19(17-9-4-2-5-10-17)20(18-11-6-3-7-12-18)21-23-13-8-14-24-21/h2-7,9-12,19H,8,13-15H2,1H3
SMILES	CC(=O)CC(C(=C1SCCCS1)c1ccccc1)c1ccccc1
InChI Key	KDMUVXXDJMVQGI-UHFFFAOYSA-N
Molecular Formula	C21H22OS2
Exact Mass	354.529 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/KDMUVXXDJMVQGI-UHFFFAOYSA-N/Mass
License URL
Source	https://www.chemotion-repository.net/inchikey/KDMUVXXDJMVQGI-UHFFFAOYSA-N/Mass
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-06T22:24:34.426422
MetadataModified	2024-09-07T14:21:39.447007
MetadataPublished	2018-05-16

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
133083262	PubChem
The data in this table is sourced from UniChem at EBI.