cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/gefubonajdpkha-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (6,7-dibromo-2,3-dichloroquinoxaline)
title: InChI=1S/C8H2Br2Cl2N2/c9-3-1-5-6(2-4(3)10)14-8(12)7(11)13-5/h1-2H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/gefubonajdpkha-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (6,7-dibromo-2,3-dichloroquinoxaline)
title: InChI=1S/C8H2Br2Cl2N2/c9-3-1-5-6(2-4(3)10)14-8(12)7(11)13-5/h1-2H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/gefubonajdpkha-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (6,7-dibromo-2,3-dichloroquinoxaline)
title: InChI=1S/C8H2Br2Cl2N2/c9-3-1-5-6(2-4(3)10)14-8(12)7(11)13-5/h1-2H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/gefubonajdpkha-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (6,7-dibromo-2,3-dichloroquinoxaline)
title: InChI=1S/C8H2Br2Cl2N2/c9-3-1-5-6(2-4(3)10)14-8(12)7(11)13-5/h1-2H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/gefubonajdpkha-uhfffaoysa-n.1
title: 6,7-dibromo-2,3-dichloroquinoxaline
title: InChI=1S/C8H2Br2Cl2N2/c9-3-1-5-6(2-4(3)10)14-8(12)7(11)13-5/h1-2H

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C8H2Br2Cl2N2/c9-3-1-5-6(2-4(3)10)14-8(12)7(11)13-5/h1-2H, and canonical SMILES descriptor[cheminf_000007]: Brc1cc2nc(Cl)c(nc2cc1Br)Cl, and by the IUPAC name[cheminf_000107]: 6,7-dibromo-2,3-dichloroquinoxaline.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-21626

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 178.1 - 179.8 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/gefubonajdpkha-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (6,7-dibromo-2,3-dichloroquinoxaline)
title: InChI=1S/C8H2Br2Cl2N2/c9-3-1-5-6(2-4(3)10)14-8(12)7(11)13-5/h1-2H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/ihddpvvbduvddm-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (2-(4-quinoxalin-2-ylphenyl)quinoxaline)
title: InChI=1S/C22H14N4/c1-3-7-19-17(5-1)23-13-21(25-19)15-9-11-16(12-10-15)22-14-24-18-6-2-4-8-20(18)26-22/h1-14H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/ihddpvvbduvddm-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-(4-quinoxalin-2-ylphenyl)quinoxaline)
title: InChI=1S/C22H14N4/c1-3-7-19-17(5-1)23-13-21(25-19)15-9-11-16(12-10-15)22-14-24-18-6-2-4-8-20(18)26-22/h1-14H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ihddpvvbduvddm-uhfffaoysa-n/chmo0001075
title: elemental analysis (EA) (2-(4-quinoxalin-2-ylphenyl)quinoxaline)
title: InChI=1S/C22H14N4/c1-3-7-19-17(5-1)23-13-21(25-19)15-9-11-16(12-10-15)22-14-24-18-6-2-4-8-20(18)26-22/h1-14H

description: dataset for elemental analysis (EA)
DOI: 10.14272/ihddpvvbduvddm-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (2-(4-quinoxalin-2-ylphenyl)quinoxaline)
title: InChI=1S/C22H14N4/c1-3-7-19-17(5-1)23-13-21(25-19)15-9-11-16(12-10-15)22-14-24-18-6-2-4-8-20(18)26-22/h1-14H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ihddpvvbduvddm-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (2-(4-quinoxalin-2-ylphenyl)quinoxaline)
title: InChI=1S/C22H14N4/c1-3-7-19-17(5-1)23-13-21(25-19)15-9-11-16(12-10-15)22-14-24-18-6-2-4-8-20(18)26-22/h1-14H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/ihddpvvbduvddm-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (2-(4-quinoxalin-2-ylphenyl)quinoxaline)
title: InChI=1S/C22H14N4/c1-3-7-19-17(5-1)23-13-21(25-19)15-9-11-16(12-10-15)22-14-24-18-6-2-4-8-20(18)26-22/h1-14H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/ihddpvvbduvddm-uhfffaoysa-n.1
title: 2-(4-quinoxalin-2-ylphenyl)quinoxaline
title: InChI=1S/C22H14N4/c1-3-7-19-17(5-1)23-13-21(25-19)15-9-11-16(12-10-15)22-14-24-18-6-2-4-8-20(18)26-22/h1-14H

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C22H14N4/c1-3-7-19-17(5-1)23-13-21(25-19)15-9-11-16(12-10-15)22-14-24-18-6-2-4-8-20(18)26-22/h1-14H, and canonical SMILES descriptor[cheminf_000007]: c1ccc2c(c1)nc(cn2)c1ccc(cc1)c1cnc2c(n1)cccc2, and by the IUPAC name[cheminf_000107]: 2-(4-quinoxalin-2-ylphenyl)quinoxaline.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-21838

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 272.5 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0001075 | elemental analysis (EA)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/ihddpvvbduvddm-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-(4-quinoxalin-2-ylphenyl)quinoxaline)
title: InChI=1S/C22H14N4/c1-3-7-19-17(5-1)23-13-21(25-19)15-9-11-16(12-10-15)22-14-24-18-6-2-4-8-20(18)26-22/h1-14H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.15468/dl.qzs6qz
title: Occurrence Download

description: A dataset containing 7334 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Iris oratoria Linne, 1758",
 "HasGeospatialIssue is false",
 "HasCoordinate is true"
 ]
}

 The dataset includes 7334 records from 112 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0011165-250310093411724/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.v52arr
title: Occurrence Download

description: A dataset containing 2467011 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is South Africa",
 "Geometry POLYGON((27.47031 -26.53468,28.65156 -26.53468,28.65156 -25.96292,27.47031 -25.96292,27.47031 -26.53468))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present"
 ]
}

 The dataset includes 2467011 records from 208 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0011160-250310093411724/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/ppywfsjrvugfaw-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (2-pyrrolidin-1-ylquinoxaline)
title: InChI=1S/C12H13N3/c1-2-6-11-10(5-1)13-9-12(14-11)15-7-3-4-8-15/h1-2,5-6,9H,3-4,7-8H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ppywfsjrvugfaw-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (2-pyrrolidin-1-ylquinoxaline)
title: InChI=1S/C12H13N3/c1-2-6-11-10(5-1)13-9-12(14-11)15-7-3-4-8-15/h1-2,5-6,9H,3-4,7-8H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/ppywfsjrvugfaw-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (2-pyrrolidin-1-ylquinoxaline)
title: InChI=1S/C12H13N3/c1-2-6-11-10(5-1)13-9-12(14-11)15-7-3-4-8-15/h1-2,5-6,9H,3-4,7-8H2

description: dataset for mass spectrometry (MS)
DOI: 10.14272/ppywfsjrvugfaw-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-pyrrolidin-1-ylquinoxaline)
title: InChI=1S/C12H13N3/c1-2-6-11-10(5-1)13-9-12(14-11)15-7-3-4-8-15/h1-2,5-6,9H,3-4,7-8H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ppywfsjrvugfaw-uhfffaoysa-n.1
title: 2-pyrrolidin-1-ylquinoxaline
title: InChI=1S/C12H13N3/c1-2-6-11-10(5-1)13-9-12(14-11)15-7-3-4-8-15/h1-2,5-6,9H,3-4,7-8H2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C12H13N3/c1-2-6-11-10(5-1)13-9-12(14-11)15-7-3-4-8-15/h1-2,5-6,9H,3-4,7-8H2, and canonical SMILES descriptor[cheminf_000007]: C1CCN(C1)c1cnc2c(n1)cccc2, and by the IUPAC name[cheminf_000107]: 2-pyrrolidin-1-ylquinoxaline.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-23048

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/ppywfsjrvugfaw-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-pyrrolidin-1-ylquinoxaline)
title: InChI=1S/C12H13N3/c1-2-6-11-10(5-1)13-9-12(14-11)15-7-3-4-8-15/h1-2,5-6,9H,3-4,7-8H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/qyyyihstnwtnbz-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-N,1-N-diethyl-4-N-quinoxalin-2-ylpentane-1,4-diamine)
title: InChI=1S/C17H26N4/c1-4-21(5-2)12-8-9-14(3)19-17-13-18-15-10-6-7-11-16(15)20-17/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,19,20)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/qyyyihstnwtnbz-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1-N,1-N-diethyl-4-N-quinoxalin-2-ylpentane-1,4-diamine)
title: InChI=1S/C17H26N4/c1-4-21(5-2)12-8-9-14(3)19-17-13-18-15-10-6-7-11-16(15)20-17/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,19,20)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/qyyyihstnwtnbz-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (1-N,1-N-diethyl-4-N-quinoxalin-2-ylpentane-1,4-diamine)
title: InChI=1S/C17H26N4/c1-4-21(5-2)12-8-9-14(3)19-17-13-18-15-10-6-7-11-16(15)20-17/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,19,20)

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/qyyyihstnwtnbz-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (1-N,1-N-diethyl-4-N-quinoxalin-2-ylpentane-1,4-diamine)
title: InChI=1S/C17H26N4/c1-4-21(5-2)12-8-9-14(3)19-17-13-18-15-10-6-7-11-16(15)20-17/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,19,20)

description: dataset for mass spectrometry (MS)
DOI: 10.14272/qyyyihstnwtnbz-uhfffaoysa-n.1
title: 1-N,1-N-diethyl-4-N-quinoxalin-2-ylpentane-1,4-diamine
title: InChI=1S/C17H26N4/c1-4-21(5-2)12-8-9-14(3)19-17-13-18-15-10-6-7-11-16(15)20-17/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,19,20)

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C17H26N4/c1-4-21(5-2)12-8-9-14(3)19-17-13-18-15-10-6-7-11-16(15)20-17/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,19,20), and canonical SMILES descriptor[cheminf_000007]: CCN(CCCC(Nc1cnc2c(n1)cccc2)C)CC, and by the IUPAC name[cheminf_000107]: 1-N,1-N-diethyl-4-N-quinoxalin-2-ylpentane-1,4-diamine.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-23041

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/qyyyihstnwtnbz-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (1-N,1-N-diethyl-4-N-quinoxalin-2-ylpentane-1,4-diamine)
title: InChI=1S/C17H26N4/c1-4-21(5-2)12-8-9-14(3)19-17-13-18-15-10-6-7-11-16(15)20-17/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,19,20)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/lejwpkzjxwoojb-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzonitrile)
title: InChI=1S/C15H9N7/c16-9-10-5-7-11(8-6-10)17-14-15-19-20-21-22(15)13-4-2-1-3-12(13)18-14/h1-8H,(H,17,18)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/lejwpkzjxwoojb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzonitrile)
title: InChI=1S/C15H9N7/c16-9-10-5-7-11(8-6-10)17-14-15-19-20-21-22(15)13-4-2-1-3-12(13)18-14/h1-8H,(H,17,18)

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/lejwpkzjxwoojb-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzonitrile)
title: InChI=1S/C15H9N7/c16-9-10-5-7-11(8-6-10)17-14-15-19-20-21-22(15)13-4-2-1-3-12(13)18-14/h1-8H,(H,17,18)

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/lejwpkzjxwoojb-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzonitrile)
title: InChI=1S/C15H9N7/c16-9-10-5-7-11(8-6-10)17-14-15-19-20-21-22(15)13-4-2-1-3-12(13)18-14/h1-8H,(H,17,18)

description: dataset for mass spectrometry (MS)
DOI: 10.14272/lejwpkzjxwoojb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzonitrile)
title: InChI=1S/C15H9N7/c16-9-10-5-7-11(8-6-10)17-14-15-19-20-21-22(15)13-4-2-1-3-12(13)18-14/h1-8H,(H,17,18)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/lejwpkzjxwoojb-uhfffaoysa-n.1
title: 4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzonitrile
title: InChI=1S/C15H9N7/c16-9-10-5-7-11(8-6-10)17-14-15-19-20-21-22(15)13-4-2-1-3-12(13)18-14/h1-8H,(H,17,18)

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C15H9N7/c16-9-10-5-7-11(8-6-10)17-14-15-19-20-21-22(15)13-4-2-1-3-12(13)18-14/h1-8H,(H,17,18), and canonical SMILES descriptor[cheminf_000007]: N#Cc1ccc(cc1)Nc1nc2ccccc2n2c1nnn2, and by the IUPAC name[cheminf_000107]: 4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzonitrile.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 CS(C)=O
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-24166

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 170.4 - 238.4 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/lejwpkzjxwoojb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)benzonitrile)
title: InChI=1S/C15H9N7/c16-9-10-5-7-11(8-6-10)17-14-15-19-20-21-22(15)13-4-2-1-3-12(13)18-14/h1-8H,(H,17,18)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/vonvrdpvtkcpkg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C28H26N4/c1-17(2)25-27(31-23-11-7-5-9-21(23)29-25)19-13-15-20(16-14-19)28-26(18(3)4)30-22-10-6-8-12-24(22)32-28/h5-18H,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/vonvrdpvtkcpkg-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C28H26N4/c1-17(2)25-27(31-23-11-7-5-9-21(23)29-25)19-13-15-20(16-14-19)28-26(18(3)4)30-22-10-6-8-12-24(22)32-28/h5-18H,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/vonvrdpvtkcpkg-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C28H26N4/c1-17(2)25-27(31-23-11-7-5-9-21(23)29-25)19-13-15-20(16-14-19)28-26(18(3)4)30-22-10-6-8-12-24(22)32-28/h5-18H,1-4H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/vonvrdpvtkcpkg-uhfffaoysa-n/chmo0001075
title: elemental analysis (EA) ()
title: InChI=1S/C28H26N4/c1-17(2)25-27(31-23-11-7-5-9-21(23)29-25)19-13-15-20(16-14-19)28-26(18(3)4)30-22-10-6-8-12-24(22)32-28/h5-18H,1-4H3

description: dataset for elemental analysis (EA)