Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C14H10N2O/c17-14-13(10-6-2-1-3-7-10)15-11-8-4-5-9-12(11)16-14/h1-9H,(H,16,17)
SMILES O=c1[nH]c2ccccc2nc1c1ccccc1
InChI Key ZBBQSGVRBQKLLE-UHFFFAOYSA-N
Molecular Formula C14H10N2O
Exact Mass 222.242 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZBBQSGVRBQKLLE-UHFFFAOYSA-N/CHMO0000470.3
License URL
Source https://www.chemotion-repository.net/inchikey/ZBBQSGVRBQKLLE-UHFFFAOYSA-N/CHMO0000470.3
Version
Author Laura Holzhauer
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:18:59.950401
MetadataModified 2024-09-08T04:18:59.950406
MetadataPublished 2024-07-31
Field Value
Measurement Technique mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
919675 eMolecules
2176538 eMolecules
346902 PubChem
1504-78-5 ACToR
LSM-19490 LINCS
SCHEMBL1901480 SureChEMBL
MCULE-4361151617 Mcule
20182089 NMRShiftDB
ZINC000017945129 ZINC
CHEMBL1392897 ChEMBL
DTXSID60323944 EPA CompTox Dashboard
108113 ChEBI
MUYQUU CCDC
J466.201F Nikkaji
56750 BindingDB
The data in this table is sourced from UniChem at EBI.