Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C13H12IN/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9,15H,10H2
SMILES	Ic1ccccc1NCc1ccccc1
InChI Key	OJTCPNVRJOFUKT-UHFFFAOYSA-N
Molecular Formula	C13H12IN
Exact Mass	309.146 g/mol

Data and Resources

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• mass-spectrometry

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/OJTCPNVRJOFUKT-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/OJTCPNVRJOFUKT-UHFFFAOYSA-N/CHMO0000470
Version
Author	Helena Šimek
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T02:01:02.713315
MetadataModified	2024-09-07T16:26:03.694932
MetadataPublished	2020-02-03

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
SCHEMBL2320795	SureChEMBL
15023885	PubChem: Thomson Pharma
J1.438.819B	Nikkaji
DTXSID20434661	EPA CompTox Dashboard
ZINC000020360842	ZINC
10040964	PubChem
The data in this table is sourced from UniChem at EBI.