Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C9H14O4S/c1-13-8(10)2-3-14(11,12)9-4-7(5-9)6-9/h7H,2-6H2,1H3
SMILES	COC(=O)CCS(=O)(=O)C12CC(C1)C2
InChI Key	XBSQKZAIFINLLA-UHFFFAOYSA-N
Molecular Formula	C9H14O4S
Exact Mass	218.270 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/XBSQKZAIFINLLA-UHFFFAOYSA-N/CHMO0000593.1
License URL
Source	https://www.chemotion-repository.net/inchikey/XBSQKZAIFINLLA-UHFFFAOYSA-N/CHMO0000593.1
Version
Author	Robin Bär
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T02:10:05.530039
MetadataModified	2024-09-07T16:38:35.943540
MetadataPublished	2020-02-17

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
145926352	PubChem
The data in this table is sourced from UniChem at EBI.