Dataset
mass spectrometry (MS)
Chemical Info
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 |
---|---|
SCHEMBL407120 | SureChEMBL |
17426404 | PubChem: Thomson Pharma |
70074435 | NMRShiftDB |
1266067 | eMolecules |
3116488 | PubChem |
MCULE-1223411491 | Mcule |
DTXSID90389437 | EPA CompTox Dashboard |
YAYDUZ | CCDC |
ZINC000006142399 | ZINC |
J1.167.549B | Nikkaji |
CB62605900 | ChemicalBook |
The data in this table is sourced from UniChem at EBI. |