Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C12H7I2N/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6,15H
SMILES Ic1ccc2c(c1)c1cc(I)ccc1[nH]2
InChI Key PECAOKZHORDWAI-UHFFFAOYSA-N
Molecular Formula C12H7I2N
Exact Mass 419.000 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/PECAOKZHORDWAI-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/PECAOKZHORDWAI-UHFFFAOYSA-N/CHMO0000470
Version
Author Victor Larignon
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T01:46:34.816902
MetadataModified 2024-09-08T01:46:34.816907
MetadataPublished 2023-11-02
Field Value
Measurement Technique mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
3116488 PubChem
MCULE-1223411491 Mcule
SCHEMBL407120 SureChEMBL
17426404 PubChem: Thomson Pharma
70074435 NMRShiftDB
1266067 eMolecules
CB62605900 ChemicalBook
YAYDUZ CCDC
ZINC000006142399 ZINC
DTXSID90389437 EPA CompTox Dashboard
J1.167.549B Nikkaji
The data in this table is sourced from UniChem at EBI.