Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C18H18O/c1-13(19)18-12-16-7-6-14-2-4-15(5-3-14)8-10-17(18)11-9-16/h2-5,9,11-12H,6-8,10H2,1H3
SMILES	CC(=O)c1cc2CCc3ccc(CCc1cc2)cc3
InChI Key	BMIQCMMQLWBYIU-UHFFFAOYSA-N
Molecular Formula	C18H18O
Exact Mass	250.335 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/BMIQCMMQLWBYIU-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/BMIQCMMQLWBYIU-UHFFFAOYSA-N/CHMO0000470
Version
Author	Patrick Kern
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:50:58.617528
MetadataModified	2024-09-08T03:50:58.617535
MetadataPublished	2024-06-05

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
PICNUK	CCDC
ZINC000003123047	ZINC
J1.060.350A	Nikkaji
MCULE-4887082613	Mcule
16156828	PubChem: Thomson Pharma
3506592	PubChem
SCHEMBL2440685	SureChEMBL
1079965	eMolecules
The data in this table is sourced from UniChem at EBI.