Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C16H13NO/c18-16(10-12-6-2-1-3-7-12)14-11-17-15-9-5-4-8-13(14)15/h1-9,11,17H,10H2
SMILES	O=C(c1c[nH]c2c1cccc2)Cc1ccccc1
InChI Key	MVJGJYRFWKGPTI-UHFFFAOYSA-N
Molecular Formula	C16H13NO
Exact Mass	235.281 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/MVJGJYRFWKGPTI-UHFFFAOYSA-N/Mass
License URL
Source	https://www.chemotion-repository.net/inchikey/MVJGJYRFWKGPTI-UHFFFAOYSA-N/Mass
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T00:47:02.864331
MetadataModified	2024-09-07T14:39:22.777883
MetadataPublished	2019-01-30

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
DTXSID20295754	EPA CompTox Dashboard
ZINC000001686261	ZINC
J2.432.476A	Nikkaji
24755253	PubChem: Thomson Pharma
40281-54-7	ACToR
266609	PubChem
SCHEMBL15902100	SureChEMBL
CB62733111	ChemicalBook
The data in this table is sourced from UniChem at EBI.