Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C8H5F3INO/c9-8(10,11)7(14)13-6-4-2-1-3-5(6)12/h1-4H,(H,13,14)
SMILES	O=C(C(F)(F)F)Nc1ccccc1I
InChI Key	OMPMADRXWAHDGV-UHFFFAOYSA-N
Molecular Formula	C8H5F3INO
Exact Mass	315.031 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/OMPMADRXWAHDGV-UHFFFAOYSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/OMPMADRXWAHDGV-UHFFFAOYSA-N/CHMO0000470
Version
Author	Helena Šimek
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T07:10:55.327723
MetadataModified	2024-09-07T22:47:20.595953
MetadataPublished	2022-09-07

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
MCULE-1607896262	Mcule
J323.614E	Nikkaji
DIRDAL	CCDC
ZINC000001462675	ZINC
DTXSID90364188	EPA CompTox Dashboard
16135197	PubChem: Thomson Pharma
SCHEMBL1542482	SureChEMBL
20122813	NMRShiftDB
1534613	PubChem
The data in this table is sourced from UniChem at EBI.