cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/quedqxcggdtxmx-uhfffaoysa-n.1
title: 7-fluorotetrazolo[1,5-a]quinoxaline
title: InChI=1S/C8H4FN5/c9-5-1-2-7-6(3-5)10-4-8-11-12-13-14(7)8/h1-4H

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/C8H4FN5/c9-5-1-2-7-6(3-5)10-4-8-11-12-13-14(7)8/h1-4H, and canonical SMILES descriptor[cheminf_000007]: Fc1ccc2c(c1)ncc1n2nnn1, and by the IUPAC name[cheminf_000107]: 7-fluorotetrazolo[1,5-a]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-27633

 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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 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/quedqxcggdtxmx-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (7-fluorotetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C8H4FN5/c9-5-1-2-7-6(3-5)10-4-8-11-12-13-14(7)8/h1-4H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/quedqxcggdtxmx-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (7-fluorotetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C8H4FN5/c9-5-1-2-7-6(3-5)10-4-8-11-12-13-14(7)8/h1-4H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/amjcovvbxhkiew-uhfffaoysa-n.1
title: 7-azidotetrazolo[1,5-a]quinoxaline
title: InChI=1S/C8H4N8/c9-13-11-5-1-2-7-6(3-5)10-4-8-12-14-15-16(7)8/h1-4H

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/C8H4N8/c9-13-11-5-1-2-7-6(3-5)10-4-8-12-14-15-16(7)8/h1-4H, and canonical SMILES descriptor[cheminf_000007]: [N-]=[N+]=Nc1ccc2c(c1)ncc1n2nnn1, and by the IUPAC name[cheminf_000107]: 7-azidotetrazolo[1,5-a]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-27625

 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/amjcovvbxhkiew-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (7-azidotetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C8H4N8/c9-13-11-5-1-2-7-6(3-5)10-4-8-12-14-15-16(7)8/h1-4H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.15468/dl.prm6km
title: Occurrence Download

description: A dataset containing 818 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Continent is Africa",
 "Country is South Africa",
 "DatasetKey is Observation.org, Nature data from around the World",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Passer melanurus (Statius Muller, 1776)",
 "Year 2000-2025"
 ]
}

 The dataset includes 818 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0011164-250310093411724/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/yyyldhynvluyln-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (9-[4-bromo-2,6-di(carbazol-9-yl)phenyl]carbazole)
title: InChI=1S/C42H26BrN3/c43-27-25-40(44-34-19-7-1-13-28(34)29-14-2-8-20-35(29)44)42(46-38-23-11-5-17-32(38)33-18-6-12-24-39(33)46)41(26-27)45-36-21-9-3-15-30(36)31-16-4-10-22-37(31)45/h1-26H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/yyyldhynvluyln-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (9-[4-bromo-2,6-di(carbazol-9-yl)phenyl]carbazole)
title: InChI=1S/C42H26BrN3/c43-27-25-40(44-34-19-7-1-13-28(34)29-14-2-8-20-35(29)44)42(46-38-23-11-5-17-32(38)33-18-6-12-24-39(33)46)41(26-27)45-36-21-9-3-15-30(36)31-16-4-10-22-37(31)45/h1-26H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/yyyldhynvluyln-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (9-[4-bromo-2,6-di(carbazol-9-yl)phenyl]carbazole)
title: InChI=1S/C42H26BrN3/c43-27-25-40(44-34-19-7-1-13-28(34)29-14-2-8-20-35(29)44)42(46-38-23-11-5-17-32(38)33-18-6-12-24-39(33)46)41(26-27)45-36-21-9-3-15-30(36)31-16-4-10-22-37(31)45/h1-26H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/yyyldhynvluyln-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (9-[4-bromo-2,6-di(carbazol-9-yl)phenyl]carbazole)
title: InChI=1S/C42H26BrN3/c43-27-25-40(44-34-19-7-1-13-28(34)29-14-2-8-20-35(29)44)42(46-38-23-11-5-17-32(38)33-18-6-12-24-39(33)46)41(26-27)45-36-21-9-3-15-30(36)31-16-4-10-22-37(31)45/h1-26H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/yyyldhynvluyln-uhfffaoysa-n.1
title: 9,9',9''-(5-bromobenzene-1,2,3-triyl)tris(9H-carbazole)
title: InChI=1S/C42H26BrN3/c43-27-25-40(44-34-19-7-1-13-28(34)29-14-2-8-20-35(29)44)42(46-38-23-11-5-17-32(38)33-18-6-12-24-39(33)46)41(26-27)45-36-21-9-3-15-30(36)31-16-4-10-22-37(31)45/h1-26H

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/C42H26BrN3/c43-27-25-40(44-34-19-7-1-13-28(34)29-14-2-8-20-35(29)44)42(46-38-23-11-5-17-32(38)33-18-6-12-24-39(33)46)41(26-27)45-36-21-9-3-15-30(36)31-16-4-10-22-37(31)45/h1-26H, and canonical SMILES descriptor[cheminf_000007]: Brc1cc(n2c3ccccc3c3c2cccc3)c(c(c1)n1c2ccccc2c2c1cccc2)n1c2ccccc2c2c1cccc2, and by the IUPAC name[cheminf_000107]: 9-[4-bromo-2,6-di(carbazol-9-yl)phenyl]carbazole.
 
 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-27773

 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/yyyldhynvluyln-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (9-[4-bromo-2,6-di(carbazol-9-yl)phenyl]carbazole)
title: InChI=1S/C42H26BrN3/c43-27-25-40(44-34-19-7-1-13-28(34)29-14-2-8-20-35(29)44)42(46-38-23-11-5-17-32(38)33-18-6-12-24-39(33)46)41(26-27)45-36-21-9-3-15-30(36)31-16-4-10-22-37(31)45/h1-26H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/bqzryohdkvpdld-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C42H30N4/c43-37-25-35(27-17-21-29(22-18-27)45-39-13-5-1-9-31(39)32-10-2-6-14-40(32)45)36(26-38(37)44)28-19-23-30(24-20-28)46-41-15-7-3-11-33(41)34-12-4-8-16-42(34)46/h1-26H,43-44H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/bqzryohdkvpdld-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C42H30N4/c43-37-25-35(27-17-21-29(22-18-27)45-39-13-5-1-9-31(39)32-10-2-6-14-40(32)45)36(26-38(37)44)28-19-23-30(24-20-28)46-41-15-7-3-11-33(41)34-12-4-8-16-42(34)46/h1-26H,43-44H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/bqzryohdkvpdld-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C42H30N4/c43-37-25-35(27-17-21-29(22-18-27)45-39-13-5-1-9-31(39)32-10-2-6-14-40(32)45)36(26-38(37)44)28-19-23-30(24-20-28)46-41-15-7-3-11-33(41)34-12-4-8-16-42(34)46/h1-26H,43-44H2

description: dataset for mass spectrometry (MS)
DOI: 10.14272/bqzryohdkvpdld-uhfffaoysa-n.1
title: 4,4''-di(9H-carbazol-9-yl)-[1,1':2',1''-terphenyl]-4',5'-diamine
title: InChI=1S/C42H30N4/c43-37-25-35(27-17-21-29(22-18-27)45-39-13-5-1-9-31(39)32-10-2-6-14-40(32)45)36(26-38(37)44)28-19-23-30(24-20-28)46-41-15-7-3-11-33(41)34-12-4-8-16-42(34)46/h1-26H,43-44H2

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/C42H30N4/c43-37-25-35(27-17-21-29(22-18-27)45-39-13-5-1-9-31(39)32-10-2-6-14-40(32)45)36(26-38(37)44)28-19-23-30(24-20-28)46-41-15-7-3-11-33(41)34-12-4-8-16-42(34)46/h1-26H,43-44H2, and canonical SMILES descriptor[cheminf_000007]: Nc1cc(c2ccc(cc2)n2c3ccccc3c3c2cccc3)c(cc1N)c1ccc(cc1)n1c2ccccc2c2c1cccc2, and by the IUPAC name[cheminf_000107]: .
 
 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-27697

 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: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/bqzryohdkvpdld-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C42H30N4/c43-37-25-35(27-17-21-29(22-18-27)45-39-13-5-1-9-31(39)32-10-2-6-14-40(32)45)36(26-38(37)44)28-19-23-30(24-20-28)46-41-15-7-3-11-33(41)34-12-4-8-16-42(34)46/h1-26H,43-44H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/bqzryohdkvpdld-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C42H30N4/c43-37-25-35(27-17-21-29(22-18-27)45-39-13-5-1-9-31(39)32-10-2-6-14-40(32)45)36(26-38(37)44)28-19-23-30(24-20-28)46-41-15-7-3-11-33(41)34-12-4-8-16-42(34)46/h1-26H,43-44H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/nejqshatjkhror-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (6,7-diethynylquinoxaline)
title: InChI=1S/C12H6N2/c1-3-9-7-11-12(8-10(9)4-2)14-6-5-13-11/h1-2,5-8H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/nejqshatjkhror-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (6,7-diethynylquinoxaline)
title: InChI=1S/C12H6N2/c1-3-9-7-11-12(8-10(9)4-2)14-6-5-13-11/h1-2,5-8H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/nejqshatjkhror-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (6,7-diethynylquinoxaline)
title: InChI=1S/C12H6N2/c1-3-9-7-11-12(8-10(9)4-2)14-6-5-13-11/h1-2,5-8H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/nejqshatjkhror-uhfffaoysa-n.1
title: 6,7-diethynylquinoxaline
title: InChI=1S/C12H6N2/c1-3-9-7-11-12(8-10(9)4-2)14-6-5-13-11/h1-2,5-8H

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/C12H6N2/c1-3-9-7-11-12(8-10(9)4-2)14-6-5-13-11/h1-2,5-8H, and canonical SMILES descriptor[cheminf_000007]: C#Cc1cc2nccnc2cc1C#C, and by the IUPAC name[cheminf_000107]: 6,7-diethynylquinoxaline.
 
 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-29302

 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: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/nejqshatjkhror-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (6,7-diethynylquinoxaline)
title: InChI=1S/C12H6N2/c1-3-9-7-11-12(8-10(9)4-2)14-6-5-13-11/h1-2,5-8H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/nejqshatjkhror-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (6,7-diethynylquinoxaline)
title: InChI=1S/C12H6N2/c1-3-9-7-11-12(8-10(9)4-2)14-6-5-13-11/h1-2,5-8H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/gwvzdewkquumgb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H9F5N2O2/c1-26-16(25)9-4-2-8(3-5-9)14-15(17(20,21)22)24-13-7-11(19)10(18)6-12(13)23-14/h2-7H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/gwvzdewkquumgb-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C17H9F5N2O2/c1-26-16(25)9-4-2-8(3-5-9)14-15(17(20,21)22)24-13-7-11(19)10(18)6-12(13)23-14/h2-7H,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/gwvzdewkquumgb-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C17H9F5N2O2/c1-26-16(25)9-4-2-8(3-5-9)14-15(17(20,21)22)24-13-7-11(19)10(18)6-12(13)23-14/h2-7H,1H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/gwvzdewkquumgb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C17H9F5N2O2/c1-26-16(25)9-4-2-8(3-5-9)14-15(17(20,21)22)24-13-7-11(19)10(18)6-12(13)23-14/h2-7H,1H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/gwvzdewkquumgb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H9F5N2O2/c1-26-16(25)9-4-2-8(3-5-9)14-15(17(20,21)22)24-13-7-11(19)10(18)6-12(13)23-14/h2-7H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/gwvzdewkquumgb-uhfffaoysa-n.1
title: methyl 4-(6,7-difluoro-3-(trifluoromethyl)quinoxalin-2-yl)benzoate
title: InChI=1S/C17H9F5N2O2/c1-26-16(25)9-4-2-8(3-5-9)14-15(17(20,21)22)24-13-7-11(19)10(18)6-12(13)23-14/h2-7H,1H3

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/C17H9F5N2O2/c1-26-16(25)9-4-2-8(3-5-9)14-15(17(20,21)22)24-13-7-11(19)10(18)6-12(13)23-14/h2-7H,1H3, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1)c1nc2cc(F)c(cc2nc1C(F)(F)F)F, and by the IUPAC name[cheminf_000107]: .
 
 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-27751

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 101.8 - 102.5 (°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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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/gwvzdewkquumgb-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C17H9F5N2O2/c1-26-16(25)9-4-2-8(3-5-9)14-15(17(20,21)22)24-13-7-11(19)10(18)6-12(13)23-14/h2-7H,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/mcaflgrfjyyjmt-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (trimethyl-[2-[7-(2-trimethylsilylethynyl)quinoxalin-6-yl]ethynyl]silane)
title: InChI=1S/C18H22N2Si2/c1-21(2,3)11-7-15-13-17-18(20-10-9-19-17)14-16(15)8-12-22(4,5)6/h9-10,13-14H,1-6H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/mcaflgrfjyyjmt-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (trimethyl-[2-[7-(2-trimethylsilylethynyl)quinoxalin-6-yl]ethynyl]silane)
title: InChI=1S/C18H22N2Si2/c1-21(2,3)11-7-15-13-17-18(20-10-9-19-17)14-16(15)8-12-22(4,5)6/h9-10,13-14H,1-6H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/mcaflgrfjyyjmt-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (trimethyl-[2-[7-(2-trimethylsilylethynyl)quinoxalin-6-yl]ethynyl]silane)
title: InChI=1S/C18H22N2Si2/c1-21(2,3)11-7-15-13-17-18(20-10-9-19-17)14-16(15)8-12-22(4,5)6/h9-10,13-14H,1-6H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/mcaflgrfjyyjmt-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (trimethyl-[2-[7-(2-trimethylsilylethynyl)quinoxalin-6-yl]ethynyl]silane)
title: InChI=1S/C18H22N2Si2/c1-21(2,3)11-7-15-13-17-18(20-10-9-19-17)14-16(15)8-12-22(4,5)6/h9-10,13-14H,1-6H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)