cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/lyhrioqofdeoqy-uhfffaoysa-n.1
title: C13H10INO3
title: InChI=1S/C13H10INO3/c14-12-10-6-8(7-15)3-4-9(10)13(17)18-11(12)2-1-5-16/h3-4,6,16H,1-2,5H2

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/C13H10INO3/c14-12-10-6-8(7-15)3-4-9(10)13(17)18-11(12)2-1-5-16/h3-4,6,16H,1-2,5H2, and canonical SMILES descriptor[cheminf_000007]: OCCCc1oc(=O)c2c(c1I)cc(cc2)C#N, 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-33610 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 97.0 - 98.0 (°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:0000485 | high-resolution electrospray ionisation mass spectrometry (HRESIMS) 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/lyhrioqofdeoqy-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C13H10INO3/c14-12-10-6-8(7-15)3-4-9(10)13(17)18-11(12)2-1-5-16/h3-4,6,16H,1-2,5H2

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS) HRMS (ESI) m/z: [M+Na]+ Calcd for C13H10INO3Na+ : 377.9598; Found: 377.9601.
DOI: 10.14272/lyhrioqofdeoqy-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H10INO3/c14-12-10-6-8(7-15)3-4-9(10)13(17)18-11(12)2-1-5-16/h3-4,6,16H,1-2,5H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Acetone-d6 [2.05 ppm], ppm) δ = 8.32 (dd, J = 0.5 Hz, J = 8.1 Hz, 1H), 8.14 (dd, J = 0.5 Hz, J = 1.5 Hz, 1H), 7.95 (dd, J = 1.5 Hz, J = 8.1 Hz, 1H), 3.71–3.67 (m, 3H), 3.10–3.04 (m, 2H), 1.97–1.92 (m, 2H).
DOI: 10.14272/lyhrioqofdeoqy-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H10INO3/c14-12-10-6-8(7-15)3-4-9(10)13(17)18-11(12)2-1-5-16/h3-4,6,16H,1-2,5H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, Acetone-d6 [29.9 ppm], ppm) δ = 161.0, 160.7, 139.7, 135.1, 132.1, 131.4, 123.9, 119.6, 118.1, 74.0, 61.6, 35.2, 31.1.
DOI: 10.14272/kxxfzqllmbhfiv-uhfffaoysa-n.1
title: C14H13F3O3
title: InChI=1S/C14H13F3O3/c1-20-13(19)12-7-6-11(14(15,16)17)9-10(12)5-3-2-4-8-18/h6-7,9,18H,2,4,8H2,1H3

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/C14H13F3O3/c1-20-13(19)12-7-6-11(14(15,16)17)9-10(12)5-3-2-4-8-18/h6-7,9,18H,2,4,8H2,1H3, and canonical SMILES descriptor[cheminf_000007]: OCCCC#Cc1cc(ccc1C(=O)OC)C(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-33604 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:0000485 | high-resolution electrospray ionisation mass spectrometry (HRESIMS) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR) 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/kxxfzqllmbhfiv-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H13F3O3/c1-20-13(19)12-7-6-11(14(15,16)17)9-10(12)5-3-2-4-8-18/h6-7,9,18H,2,4,8H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 165.8, 134.6 (brs), 133.4 (q, J = 32.8 Hz), 130.9 (q, J = 3.9 Hz), 130.6, 125.1, 123.7 (q, J = 3.5 Hz), 123.1 (q, J = 272.8 Hz), 97.2, 78.6, 61.4, 52.4, 30.8, 16.4.
DOI: 10.14272/kxxfzqllmbhfiv-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H13F3O3/c1-20-13(19)12-7-6-11(14(15,16)17)9-10(12)5-3-2-4-8-18/h6-7,9,18H,2,4,8H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.96 (d, J = 8.2 Hz, 1H), 7.73 (s, 1H), 7.52 (d, J = 8.1 Hz, 1H), 3.95–3.91 (m, 3H), 3.86–3.80 (m, 2H), 2.62–2.42 (m, 3H), 1.90–1.84 (m, 2H).
DOI: 10.14272/kxxfzqllmbhfiv-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C14H13F3O3/c1-20-13(19)12-7-6-11(14(15,16)17)9-10(12)5-3-2-4-8-18/h6-7,9,18H,2,4,8H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, ppm) δ = -63.41 (s).
DOI: 10.14272/kxxfzqllmbhfiv-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C14H13F3O3/c1-20-13(19)12-7-6-11(14(15,16)17)9-10(12)5-3-2-4-8-18/h6-7,9,18H,2,4,8H2,1H3

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS) HRMS (ESI) m/z: [M+Na]+ Calcd for C14H13O3F3Na+: 309.0709; Found 309.0714.
DOI: 10.14272/qtfcyzqonwmakg-uhfffaoysa-n.1
title: C16H11F3O3
title: InChI=1S/C16H11F3O3/c17-16(18,19)10-5-6-12-13(9-10)11-3-1-7-21-8-2-4-14(11)22-15(12)20/h5-6,9H,2,4,7-8H2

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/C16H11F3O3/c17-16(18,19)10-5-6-12-13(9-10)11-3-1-7-21-8-2-4-14(11)22-15(12)20/h5-6,9H,2,4,7-8H2, and canonical SMILES descriptor[cheminf_000007]: O=c1oc2CCCOCC#Cc2c2c1ccc(c2)C(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-33652 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:0000485 | high-resolution electrospray ionisation mass spectrometry (HRESIMS) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR) 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/qtfcyzqonwmakg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H11F3O3/c17-16(18,19)10-5-6-12-13(9-10)11-3-1-7-21-8-2-4-14(11)22-15(12)20/h5-6,9H,2,4,7-8H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Acetonitrile-d3 [1.94 ppm], ppm) δ = 8.34 (d, J = 8.2 Hz, 1H), 7.82–7.79 (m, 2H), 4.43 (s, 2H), 3.88–3.82 (m, 2H), 2.94–2.89 (m, 2H), 2.12–2.05 (m, 2H, overlapping with solvent signal).
DOI: 10.14272/qtfcyzqonwmakg-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C16H11F3O3/c17-16(18,19)10-5-6-12-13(9-10)11-3-1-7-21-8-2-4-14(11)22-15(12)20/h5-6,9H,2,4,7-8H2

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS) HRMS (ESI) m/z: [M+Na]+ Calcd for C16H11F3O3Na+: 331.0552; Found: 331.0560.
DOI: 10.14272/qtfcyzqonwmakg-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H11F3O3/c17-16(18,19)10-5-6-12-13(9-10)11-3-1-7-21-8-2-4-14(11)22-15(12)20/h5-6,9H,2,4,7-8H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, Acetonitrile-d3 [1.4 ppm], ppm) δ = 168.3, 161.2, 136.7 (q, J = 32.8 Hz), 136.5, 131.6, 125.4 (br. q, J = 3.6 Hz), 124.5 (q, J = 272.4 Hz), 123.4, 121.9 (br. q, J = 4.1 Hz), 105.6, 101.7, 89.1, 69.9, 60.9, 31.1, 29.7.
DOI: 10.14272/qtfcyzqonwmakg-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C16H11F3O3/c17-16(18,19)10-5-6-12-13(9-10)11-3-1-7-21-8-2-4-14(11)22-15(12)20/h5-6,9H,2,4,7-8H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, ppm) δ = -64.00 (s).
DOI: 10.14272/owpkayorourhtl-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C23H18N4O3/c24-12-16-8-9-17-18(11-16)21-20(30-23(17)28)7-4-10-29-14-19-22(21)27(26-25-19)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,11H,4,7,10,13-14H2

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS) HRMS (ESI) m/z: [M+Na]+ Calcd for C23H18N4O3Na+ : 421.1271; Found: 421.1269.
DOI: 10.14272/qaibzkcrjkjhgy-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C23H18N4O3/c24-12-16-8-9-17-18(11-16)21-20(30-23(17)28)7-4-10-29-14-19-22(21)25-26-27(19)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,11H,4,7,10,13-14H2

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS) HRMS (ESI) m/z: [M+Na]+ Calcd for C23H18N4O3Na+: 421.1271; Found: 421.1275.
DOI: 10.14272/qaibzkcrjkjhgy-uhfffaoysa-n.1
title: C23H18N4O3
title: InChI=1S/C23H18N4O3/c24-12-16-8-9-17-18(11-16)21-20(30-23(17)28)7-4-10-29-14-19-22(21)25-26-27(19)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,11H,4,7,10,13-14H2

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/C23H18N4O3/c24-12-16-8-9-17-18(11-16)21-20(30-23(17)28)7-4-10-29-14-19-22(21)25-26-27(19)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,11H,4,7,10,13-14H2, and canonical SMILES descriptor[cheminf_000007]: N#Cc1ccc2c(c1)c1-c3nnn(c3COCCCc1oc2=O)Cc1ccccc1, 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-33661 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 221.0 - 222.0 (°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:0000485 | high-resolution electrospray ionisation mass spectrometry (HRESIMS) 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/owpkayorourhtl-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C23H18N4O3/c24-12-16-8-9-17-18(11-16)21-20(30-23(17)28)7-4-10-29-14-19-22(21)27(26-25-19)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,11H,4,7,10,13-14H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Acetone-d6 [2.05 ppm], ppm) δ = 8.38 (d, J = 8.2 Hz, 1H), 7.89 (dd, J = 1.4 Hz, J = 8.2 Hz, 1H), 7.30–7.11 (m, 6H), 5.64 (d, J = 15.1 Hz, 1H), 5.37 (d, J = 15.1 Hz, 1H), 4.76 (d, J = 14.2 Hz, 1H), 4.46 (d, J = 14.2 Hz, 1H), 3.77–3.63 (m, 2H), 2.24–2.18 (m, 1H), 1.98–1.90 (m, 1H), 1.82–1.74 (m, 1H), 1.68–1.61 (m, 1H).
DOI: 10.14272/owpkayorourhtl-uhfffaoysa-n.1
title: C23H18N4O3
title: InChI=1S/C23H18N4O3/c24-12-16-8-9-17-18(11-16)21-20(30-23(17)28)7-4-10-29-14-19-22(21)27(26-25-19)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,11H,4,7,10,13-14H2

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/C23H18N4O3/c24-12-16-8-9-17-18(11-16)21-20(30-23(17)28)7-4-10-29-14-19-22(21)27(26-25-19)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,11H,4,7,10,13-14H2, and canonical SMILES descriptor[cheminf_000007]: N#Cc1ccc2c(c1)c1-c3c(COCCCc1oc2=O)nnn3Cc1ccccc1, 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-33658 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 231.0 - 232.0 (°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:0000485 | high-resolution electrospray ionisation mass spectrometry (HRESIMS) 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/owpkayorourhtl-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C23H18N4O3/c24-12-16-8-9-17-18(11-16)21-20(30-23(17)28)7-4-10-29-14-19-22(21)27(26-25-19)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,11H,4,7,10,13-14H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, Acetone-d6 [29.9 ppm], ppm) δ = 161.7, 160.9, 148.6, 137.6, 136.1, 131.6, 131.3, 129.6, 129.4, 129.2 (2C from benzyl), 128.8, 128.6 (2C from belzyl), 123.6, 119.3, 118.0, 103.1, 72.5, 67.6, 53.4, 31.0, 28.3.
DOI: 10.14272/qaibzkcrjkjhgy-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C23H18N4O3/c24-12-16-8-9-17-18(11-16)21-20(30-23(17)28)7-4-10-29-14-19-22(21)25-26-27(19)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,11H,4,7,10,13-14H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Acetone-d6 [2.05 ppm], ppm) δ = 8.38 (dd, J = 8.2, 0.5 Hz, 1H), 7.90 (dd, J = 8.2, 1.5 Hz, 1H), 7.52 (d, J = 1.0 Hz, 1H), 7.45 – 7.31 (m, 5H), 5.79 (s, 2H), 5.08 – 4.86 (brs, 1H), 4.58 – 4.33 (brs, 1H), 3.85 – 3.65 (brs, 2H), 2.67 – 2.51 (brs, 1H), 2.50 – 2.31 (brs, 1H), 1.99 – 1.83 (brs, 1H), 1.82 – 1.67 (brs, 1H).
DOI: 10.14272/yypuicomukajfk-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (methyl 4-carbamoyl-2-iodobenzoate)
title: InChI=1S/C9H8INO3/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,1H3,(H2,11,12)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 166.8, 165.6, 139.1, 138.2, 137.7, 129.9, 127.2, 94.0, 52.7. 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 166.8, 165.6, 139.1, 138.2, 137.7, 129.9, 127.2, 94.0, 52.7.
DOI: 10.14272/yypuicomukajfk-uhfffaoysa-n.1
title: methyl 4-carbamoyl-2-iodo-benzoate
title: InChI=1S/C9H8INO3/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,1H3,(H2,11,12)

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/C9H8INO3/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,1H3,(H2,11,12), and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1I)C(=O)N, and by the IUPAC name[cheminf_000107]: methyl 4-carbamoyl-2-iodobenzoate. 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-33687 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 187.0 - 188.0 (°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:0000485 | high-resolution electrospray ionisation mass spectrometry (HRESIMS) 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/yypuicomukajfk-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) (methyl 4-carbamoyl-2-iodobenzoate)
title: InChI=1S/C9H8INO3/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,1H3,(H2,11,12)

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS) HRMS (ESI) m/z: [M+Na]+ Calcd for C9H8INO3Na+: 327.9441; Found: 327.9447.
DOI: 10.14272/yypuicomukajfk-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (methyl 4-carbamoyl-2-iodobenzoate)
title: InChI=1S/C9H8INO3/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,1H3,(H2,11,12)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 8.43 (d, J = 1.1 Hz, 1H), 8.19 (brs, 1H), 7.96 (dd, J = 1.1 Hz, J = 8.1 Hz, 1H), 7.76 (d, J = 7.9 Hz, 1H), 7.60 (brs, 1H), 3.87 (s, 3H).
DOI: 10.14272/agygrjjiwdntli-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) (3-iodo-4-methoxycarbonylbenzoic acid)
title: InChI=1S/C9H7IO4/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,1H3,(H,11,12)

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS) HRMS (ESI) m/z: [M-H]- Calcd for C9H6IO4-: 304.9316; Found: 304.9315.
DOI: 10.14272/agygrjjiwdntli-uhfffaoysa-n.1
title: 3-iodo-4-methoxycarbonyl-benzoic acid
title: InChI=1S/C9H7IO4/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,1H3,(H,11,12)

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/C9H7IO4/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,1H3,(H,11,12), and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1I)C(=O)O, and by the IUPAC name[cheminf_000107]: 3-iodo-4-methoxycarbonylbenzoic acid. 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-33711 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 168.0 - 169.0 (°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:0000485 | high-resolution electrospray ionisation mass spectrometry (HRESIMS) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) 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/agygrjjiwdntli-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-iodo-4-methoxycarbonylbenzoic acid)
title: InChI=1S/C9H7IO4/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,1H3,(H,11,12)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 169.7, 166.5, 142.6, 140.2, 132.5, 130.5, 129.4, 93.3, 52.9.