Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C18H10N4/c19-11-15-16(12-20)22-18(14-9-5-2-6-10-14)17(21-15)13-7-3-1-4-8-13/h1-10H
SMILES N#Cc1nc(c2ccccc2)c(nc1C#N)c1ccccc1
InChI Key KHQNNRFYGOENPJ-UHFFFAOYSA-N
Molecular Formula C18H10N4
Exact Mass 282.299 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KHQNNRFYGOENPJ-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/KHQNNRFYGOENPJ-UHFFFAOYSA-N/CHMO0000470
Version
Author Victor Larignon
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T01:47:09.379916
MetadataModified 2024-09-08T01:47:09.379921
MetadataPublished 2023-11-02
Field Value
Measurement Technique mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1172820 ChEMBL
2335738 eMolecules
52197-23-6 ACToR
299949 PubChem
SCHEMBL7537686 SureChEMBL
J542.754A Nikkaji
MCULE-2130347836 Mcule
DUDDUC CCDC
DTXSID00306059 EPA CompTox Dashboard
ZINC000000110831 ZINC
The data in this table is sourced from UniChem at EBI.