Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C19H18Cl2O3/c1-12-13(6-8-18(12)22)5-7-15-16(20)10-14(11-17(15)21)24-19-4-2-3-9-23-19/h10-11,19H,2-4,6,8-9H2,1H3
SMILES	O=C1CCC(=C1C)C#Cc1c(Cl)cc(cc1Cl)OC1CCCCO1
InChI Key	JJXJPUAKPFBQIM-UHFFFAOYSA-N
Molecular Formula	C19H18Cl2O3
Exact Mass	365.250 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/JJXJPUAKPFBQIM-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/JJXJPUAKPFBQIM-UHFFFAOYSA-N/CHMO0000470
Version
Author	Lutz-F. Tietze
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T06:53:40.349747
MetadataModified	2024-09-07T22:25:57.606225
MetadataPublished	2022-06-29

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
163410445	PubChem
The data in this table is sourced from UniChem at EBI.