Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C17H16O/c18-12-17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-12H,5-7,9H2
SMILES O=Cc1cc2CCc3ccc(CCc1cc2)cc3
InChI Key BAIBHOHKSYVVCM-UHFFFAOYSA-N
Molecular Formula C17H16O
Exact Mass 236.308 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BAIBHOHKSYVVCM-UHFFFAOYSA-N/Mass.1
License URL
Source https://www.chemotion-repository.net/inchikey/BAIBHOHKSYVVCM-UHFFFAOYSA-N/Mass.1
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T02:06:53.822500
MetadataModified 2024-09-07T16:34:24.620603
MetadataPublished 2020-02-11
Field Value
Measurement Technique mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL10444783 SureChEMBL
16192765 PubChem: Thomson Pharma
569098 PubChem
J638.001H Nikkaji
J2.584.670B Nikkaji
J2.584.669I Nikkaji
VECQEA CCDC
ZINC000004788218 ZINC
The data in this table is sourced from UniChem at EBI.