Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C21H22Cl2O3/c1-2-16-14(6-5-7-20(16)24)9-10-17-18(22)12-15(13-19(17)23)26-21-8-3-4-11-25-21/h12-13,21H,2-8,11H2,1H3
SMILES	CCC1=C(CCCC1=O)C#Cc1c(Cl)cc(cc1Cl)OC1CCCCO1
InChI Key	JMWDKEFUGJJKTF-UHFFFAOYSA-N
Molecular Formula	C21H22Cl2O3
Exact Mass	393.304 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/JMWDKEFUGJJKTF-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/JMWDKEFUGJJKTF-UHFFFAOYSA-N/CHMO0000470
Version
Author	Lutz-F. Tietze
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T06:54:26.385295
MetadataModified	2024-09-07T22:26:32.914377
MetadataPublished	2022-06-29

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
163410449	PubChem
The data in this table is sourced from UniChem at EBI.