Dataset

high-resolution mass spectrometry (HRMS)

Chemical Info

InChI	InChI=1S/C13H22O3/c1-2-3-4-5-6-7-10-13(16)11(14)8-9-12(13)15/h8-9,11,14,16H,2-7,10H2,1H3/t11-,13+/m0/s1
SMILES	CCCCCCCC[C@@]1(O)[C@@H](O)C=CC1=O
InChI Key	JXWCYSWFMBGJJE-WCQYABFASA-N
Molecular Formula	C13H22O3
Exact Mass	226.312 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/JXWCYSWFMBGJJE-WCQYABFASA-N/CHMO0000498
License URL
Source	https://www.chemotion-repository.net/inchikey/JXWCYSWFMBGJJE-WCQYABFASA-N/CHMO0000498
Version
Author	Toni Ditfe
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T07:59:20.857488
MetadataModified	2024-09-07T23:51:25.718893
MetadataPublished	2022-11-16

Field	Value
Measurement Technique	high-resolution mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
165416626	PubChem
The data in this table is sourced from UniChem at EBI.