Dataset

high-resolution mass spectrometry (HRMS)

dataset for high-resolution mass spectrometry (HRMS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C8H4Cl2N2/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H
SMILES Clc1nc2ccccc2nc1Cl
InChI Key SPSSDDOTEZKOOV-UHFFFAOYSA-N
Molecular Formula C8H4Cl2N2
Exact Mass 199.037 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/SPSSDDOTEZKOOV-UHFFFAOYSA-N/CHMO0000498.1
License URL
Source https://www.chemotion-repository.net/inchikey/SPSSDDOTEZKOOV-UHFFFAOYSA-N/CHMO0000498.1
Version
Author Laura Holzhauer
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T01:48:04.443212
MetadataModified 2024-09-07T16:08:13.343425
MetadataPublished 2019-10-25
Field Value
Measurement Technique high-resolution mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL445957 ChEMBL
481909 eMolecules
CB5414800 ChemicalBook
DTXSID1025013 EPA CompTox Dashboard
ZINC000000119521 ZINC
2213-63-0 ACToR
16143407 PubChem: Thomson Pharma
16659 PubChem
MCULE-8035003090 Mcule
SCHEMBL116696 SureChEMBL
20208578 NMRShiftDB
J48.372I Nikkaji
EGOSOK CCDC
The data in this table is sourced from UniChem at EBI.