Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C22H12N2O2/c23-11-13-9-19(25)21(17-7-3-1-5-15(13)17)22-18-8-4-2-6-16(18)14(12-24)10-20(22)26/h1-10,25-26H
SMILES	N#Cc1cc(O)c(c2c1cccc2)c1c(O)cc(c2c1cccc2)C#N
InChI Key	XDOHQPHWJLGTGD-UHFFFAOYSA-N
Molecular Formula	C22H12N2O2
Exact Mass	336.343 g/mol

Data and Resources

• mass spectrometry (MS)HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/XDOHQPHWJLGTGD-UHFFFAOYSA-N/CHMO0000470.1
License URL
Source	https://www.chemotion-repository.net/inchikey/XDOHQPHWJLGTGD-UHFFFAOYSA-N/CHMO0000470.1
Version
Author	Tobias Sengpiel
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:05:04.464992
MetadataModified	2024-09-08T03:05:04.464998
MetadataPublished	2024-02-23

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
J2.789.980C	Nikkaji
102300351	PubChem
The data in this table is sourced from UniChem at EBI.