Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C12H18O4S2/c1-4-8(12-17-5-6-18-12)9(11(14)16-3)7-10(13)15-2/h9H,4-7H2,1-3H3
SMILES	CCC(=C1SCCS1)C(C(=O)OC)CC(=O)OC
InChI Key	MRPUMAFLNFWMQI-UHFFFAOYSA-N
Molecular Formula	C12H18O4S2
Exact Mass	290.399 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/MRPUMAFLNFWMQI-UHFFFAOYSA-N/Mass
License URL
Source	https://www.chemotion-repository.net/inchikey/MRPUMAFLNFWMQI-UHFFFAOYSA-N/Mass
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T00:38:40.137261
MetadataModified	2024-09-07T14:27:11.030510
MetadataPublished	2018-05-18

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
133084226	PubChem
The data in this table is sourced from UniChem at EBI.