Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C36H22N4/c1-3-23-5-9-25(10-6-23)35-31-17-13-27(37-31)21-29-15-19-33(39-29)36(26-11-7-24(4-2)8-12-26)34-20-16-30(40-34)22-28-14-18-32(35)38-28/h1-2,5-22,37,40H/b27-21-,28-22-,29-21-,30-22-,35-31-,35-32-,36-33-,36-34-
SMILES	C#Cc1ccc(cc1)/C/1=C/2\C=CC(=N2)/C=c\2/cc/c(=C(/C3=N/C(=C\c4[nH]c1cc4)/C=C3)\c1ccc(cc1)C#C)/[nH]2
InChI Key	DSFNWSGQKVTRIP-WTFXTOSCSA-N
Molecular Formula	C36H22N4
Exact Mass	510.587 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/DSFNWSGQKVTRIP-WTFXTOSCSA-N/CHMO0000470
License URL
Source	https://www.chemotion-repository.net/inchikey/DSFNWSGQKVTRIP-WTFXTOSCSA-N/CHMO0000470
Version
Author	Lukas Langer
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T01:07:39.419265
MetadataModified	2024-09-08T01:07:39.419271
MetadataPublished	2023-07-31

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
16223665	PubChem: Thomson Pharma
J2.775.749I	Nikkaji
J2.669.560K	Nikkaji
The data in this table is sourced from UniChem at EBI.