Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C18H18/c1-2-17-13-16-8-7-14-3-5-15(6-4-14)9-11-18(17)12-10-16/h2-6,10,12-13H,1,7-9,11H2
SMILES C=Cc1cc2CCc3ccc(CCc1cc2)cc3
InChI Key ITQUKLNMBHVYJB-UHFFFAOYSA-N
Molecular Formula C18H18
Exact Mass 234.336 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ITQUKLNMBHVYJB-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/ITQUKLNMBHVYJB-UHFFFAOYSA-N/CHMO0000470
Version
Author Patrick Kern
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:50:45.230891
MetadataModified 2024-09-08T03:50:45.230897
MetadataPublished 2024-06-05
Field Value
Measurement Technique mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
13170366 eMolecules
16485164 PubChem: Thomson Pharma
20122797 NMRShiftDB
4157588 PubChem
MCULE-6088870673 Mcule
ZINC000003136801 ZINC
J889.227J Nikkaji
The data in this table is sourced from UniChem at EBI.