Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C14H13NO2/c1-16-9-3-5-13-11(7-9)12-8-10(17-2)4-6-14(12)15-13/h3-8,15H,1-2H3
SMILES COc1ccc2c(c1)c1cc(OC)ccc1[nH]2
InChI Key YQKMWXHJSIEAEX-UHFFFAOYSA-N
Molecular Formula C14H13NO2
Exact Mass 227.259 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/YQKMWXHJSIEAEX-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/YQKMWXHJSIEAEX-UHFFFAOYSA-N/CHMO0000470
Version
Author Steffen Otterbach
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T01:55:04.254098
MetadataModified 2024-09-08T01:55:04.254104
MetadataPublished 2023-11-13
Field Value
Measurement Technique mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1562810 ChEMBL
8315364 eMolecules
163544313 PubChem: Thomson Pharma
LSM-34655 LINCS
SCHEMBL2597652 SureChEMBL
J3.320.600C Nikkaji
ZINC000000219676 ZINC
DTXSID80349388 EPA CompTox Dashboard
123213 ChEBI
MCULE-8538279494 Mcule
644464 PubChem
CB12550517 ChemicalBook
The data in this table is sourced from UniChem at EBI.