Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H
SMILES c1ccc2c(c1)nccn2
InChI Key XSCHRSMBECNVNS-UHFFFAOYSA-N
Molecular Formula C8H6N2
Exact Mass 130.147 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XSCHRSMBECNVNS-UHFFFAOYSA-N/CHMO0000470.2
License URL
Source https://www.chemotion-repository.net/inchikey/XSCHRSMBECNVNS-UHFFFAOYSA-N/CHMO0000470.2
Version
Author Laura Holzhauer
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:18:45.192376
MetadataModified 2024-09-08T04:18:45.192381
MetadataPublished 2024-07-31
Field Value
Measurement Technique mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
36616 ChEBI
CHEMBL39444 ChEMBL
C18575 KEGG Ligand
DTXSID6049432 EPA CompTox Dashboard
ZINC000000331700 ZINC
HEYJOK CCDC
J4.336B Nikkaji
HMDB0257053 Human Metabolome Database
QM4AR6M6T8 FDA SRS
14793764 PubChem: Thomson Pharma
91-19-0 ACToR
31799-17-4 ACToR
10016256 NMRShiftDB
CB0737379 ChemicalBook
15944 Brenda
MCULE-5721421612 Mcule
7045 PubChem
SCHEMBL1974 SureChEMBL
489916 eMolecules
The data in this table is sourced from UniChem at EBI.