Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C9H8N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-5H,1H3,(H,11,12)
SMILES O=c1[nH]c2ccccc2nc1C
InChI Key BMIMNRPAEPIYDN-UHFFFAOYSA-N
Molecular Formula C9H8N2O
Exact Mass 160.173 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BMIMNRPAEPIYDN-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/BMIMNRPAEPIYDN-UHFFFAOYSA-N/CHMO0000470
Version
Author Laura Holzhauer
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T01:44:31.826147
MetadataModified 2024-09-07T16:03:27.706941
MetadataPublished 2019-07-30
Field Value
Measurement Technique mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL157238 ChEMBL
DTXSID30161219 EPA CompTox Dashboard
ZINC000008615434 ZINC
J48.377J Nikkaji
CB7774995 ChemicalBook
167821 ChEBI
UNOJIQ CCDC
14003-34-0 ACToR
26384 PubChem
PD021324 ProbesDrugs
16117989 PubChem: Thomson Pharma
15561116 PubChem: Thomson Pharma
SCHEMBL536562 SureChEMBL
20050528 NMRShiftDB
MCULE-2369055906 Mcule
1566002 eMolecules
711997 eMolecules
The data in this table is sourced from UniChem at EBI.