Dataset

high-resolution mass spectrometry (HRMS)

dataset for high-resolution mass spectrometry (HRMS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C25H20/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H
SMILES c1ccc(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI Key PEQHIRFAKIASBK-UHFFFAOYSA-N
Molecular Formula C25H20
Exact Mass 320.426 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PEQHIRFAKIASBK-UHFFFAOYSA-N/CHMO0000498
License URL
Source https://www.chemotion-repository.net/inchikey/PEQHIRFAKIASBK-UHFFFAOYSA-N/CHMO0000498
Version
Author Lisa Schmidt
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T01:29:08.069508
MetadataModified 2024-09-08T01:29:08.069513
MetadataPublished 2023-08-03
Field Value
Measurement Technique high-resolution mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL230628 SureChEMBL
ZINC000006843913 ZINC
J53.692J Nikkaji
TEPHME CCDC
DTXSID30212215 EPA CompTox Dashboard
711736 eMolecules
MCULE-4909390516 Mcule
10016569 NMRShiftDB
630-76-2 ACToR
12424 PubChem
16316289 PubChem: Thomson Pharma
CB3371369 ChemicalBook
The data in this table is sourced from UniChem at EBI.