cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/bxyaanqvtncinx-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) (methyl 4-cyano-2-iodobenzoate)
title: InChI=1S/C9H6INO2/c1-13-9(12)7-3-2-6(5-11)4-8(7)10/h2-4H,1H3

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS) HRMS (ESI) m/z: [M+H]+ Calcd for C9H7INO2+: 287.9516; Found: 287.9505. Molecular ion for acyl carbocation was detected [M-OMe]+ Calcd for C8H3INO+: 255.9254; Found: 255.9256. This and some subsequent compounds containing a nitrile group were poorly ionized using electro-spray ionization. The desired molecular ion was found, but with low intensity. For better identification, electron impact ionization should be used.
DOI: 10.14272/bxyaanqvtncinx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (methyl 4-cyano-2-iodobenzoate)
title: InChI=1S/C9H6INO2/c1-13-9(12)7-3-2-6(5-11)4-8(7)10/h2-4H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.26 (d, J = 1.5 Hz, 1H), 7.85 (d, J = 8.0 Hz, 1H), 7.70 (dd, J = 1.5 Hz, J = 8.0 Hz, 1H), 3.97 (s, 3H).
DOI: 10.14272/cjpbtjoqguouro-uhfffaoysa-n.1
title: C23H18F3N3O3
title: InChI=1S/C23H18F3N3O3/c24-23(25,26)15-8-9-16-17(11-15)20-19(32-22(16)30)7-4-10-31-13-18-21(20)29(28-27-18)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11H,4,7,10,12-13H2

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/C23H18F3N3O3/c24-23(25,26)15-8-9-16-17(11-15)20-19(32-22(16)30)7-4-10-31-13-18-21(20)29(28-27-18)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11H,4,7,10,12-13H2, and canonical SMILES descriptor[cheminf_000007]: O=c1oc2CCCOCc3c(-c2c2c1ccc(c2)C(F)(F)F)n(nn3)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-33667 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 236.0 - 237.0 (°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: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/cjpbtjoqguouro-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C23H18F3N3O3/c24-23(25,26)15-8-9-16-17(11-15)20-19(32-22(16)30)7-4-10-31-13-18-21(20)29(28-27-18)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11H,4,7,10,12-13H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, Acetone-d6 [2.05 ppm], ppm) δ = 8.45 (d, J = 8.3 Hz, 1H), 7.88 (dd, J = 1.1 Hz, J = 8.3 Hz, 1H), 7.27–7.22 (m, 3H), 7.16–7.13 (m, 2H), 6.99 (s, 1H), 5.66 (d, J = 15.0 Hz, 1H), 5.31 (d, J = 15.0 Hz, 1H), 4.77 (d, J = 14.2 Hz, 1H), 4.46 (d, J = 14.2 Hz, 1H), 3.76–3.65 (m, 2H), 2.24–2.17 (m, 1H), 1.96–1.90 (m, 1H), 1.82–1.75 (m, 1H), 1.67–1.62 (m, 1H).
DOI: 10.14272/nnynotojfurlpf-uhfffaoysa-n.1
title: C23H18F3N3O3
title: InChI=1S/C23H18F3N3O3/c24-23(25,26)15-8-9-16-17(11-15)20-19(32-22(16)30)7-4-10-31-13-18-21(20)27-28-29(18)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11H,4,7,10,12-13H2

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/C23H18F3N3O3/c24-23(25,26)15-8-9-16-17(11-15)20-19(32-22(16)30)7-4-10-31-13-18-21(20)27-28-29(18)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11H,4,7,10,12-13H2, and canonical SMILES descriptor[cheminf_000007]: O=c1oc2CCCOCc3c(-c2c2c1ccc(c2)C(F)(F)F)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-33670 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 211.0 - 212.0 (°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:0000485 | high-resolution electrospray ionisation mass spectrometry (HRESIMS) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H 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/cjpbtjoqguouro-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C23H18F3N3O3/c24-23(25,26)15-8-9-16-17(11-15)20-19(32-22(16)30)7-4-10-31-13-18-21(20)29(28-27-18)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11H,4,7,10,12-13H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, Acetone-d6 [29.9 ppm], ppm) δ = 161.5, 160.9, 148.5, 137.8, 136.57 (q, J = 32.7 Hz), 135.9, 131.7, 129.5 (2C from benzyl), 129.2, 129.1 (2C from benzyl), 128.8, 125.4 (q, J = 3.5 Hz), 124.2 (q, J = 272.8 Hz), 123.6 (q, J = 1.4 Hz), 121.2 (q, J = 4.1 Hz), 103.4, 72.5, 67.6, 53.2, 30.8, 28.2.
DOI: 10.14272/cjpbtjoqguouro-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C23H18F3N3O3/c24-23(25,26)15-8-9-16-17(11-15)20-19(32-22(16)30)7-4-10-31-13-18-21(20)29(28-27-18)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11H,4,7,10,12-13H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, ppm) δ = -63.81 (s).
DOI: 10.14272/cjpbtjoqguouro-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C23H18F3N3O3/c24-23(25,26)15-8-9-16-17(11-15)20-19(32-22(16)30)7-4-10-31-13-18-21(20)29(28-27-18)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11H,4,7,10,12-13H2

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS) HRMS (ESI) m/z: [M+Na]+ Calcd for C23H18F3N3O3Na+ : 464.1192; Found: 464.1196, molecular ion at 465.1220 is corresponding to M+Na isotopic distribution). [M+H]+ Calcd for C23H19F3N3O3+ : 442.1373; Found: 442.1340 (7 ppm difference is acceptable), molecular ion at 443.1260 is corresponding to M+H isotopic distribution)
DOI: 10.14272/nnynotojfurlpf-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C23H18F3N3O3/c24-23(25,26)15-8-9-16-17(11-15)20-19(32-22(16)30)7-4-10-31-13-18-21(20)27-28-29(18)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11H,4,7,10,12-13H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Acetone-d6 [2.05 ppm], ppm) δ = 8.44 (d, J = 8.2 Hz, 1H), 7.87 (dd, J = 1.2 Hz, J = 8.2 Hz, 1H), 7.46–7.34 (m, 6H), 5.80 (s, 2H), 4.97 (d, J = 15.0 Hz, 1H), 4.45 (d, J = 15.0 Hz, 1H), 3.79–3.74 (m, 2H), 2.60–2.58 (m, 1H), 2.44–2.42 (m, 1H), 1.93–1.89 (m, 1H), 1.77–1.73 (m, 1H).
DOI: 10.14272/nnynotojfurlpf-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C23H18F3N3O3/c24-23(25,26)15-8-9-16-17(11-15)20-19(32-22(16)30)7-4-10-31-13-18-21(20)27-28-29(18)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11H,4,7,10,12-13H2

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS) HRMS (ESI) m/z: [M+Na]+ Calcd for C23H18F3N3O3Na+ : 464.1192; Found: 464.1193.
DOI: 10.14272/nnynotojfurlpf-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C23H18F3N3O3/c24-23(25,26)15-8-9-16-17(11-15)20-19(32-22(16)30)7-4-10-31-13-18-21(20)27-28-29(18)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11H,4,7,10,12-13H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, ppm) δ = -64.01 (s).
DOI: 10.14272/fuhxxzuhxvyrqo-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H11NO3/c17-10-11-5-6-13-14(9-11)12-3-1-7-19-8-2-4-15(12)20-16(13)18/h5-6,9H,2,4,7-8H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, Acetonitrile-d3 [1.4 ppm], ppm) δ = 168.5, 161.1, 136.3, 131.8, 131.2, 129.3, 123.4, 119.3, 118.4 (This signal is missing due to overlapping with solvent signal), 105.7, 101.2, 89.0, 69.9, 61.0, 31.1, 29.6.
DOI: 10.14272/fuhxxzuhxvyrqo-uhfffaoysa-n.1
title: C16H11NO3
title: InChI=1S/C16H11NO3/c17-10-11-5-6-13-14(9-11)12-3-1-7-19-8-2-4-15(12)20-16(13)18/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/C16H11NO3/c17-10-11-5-6-13-14(9-11)12-3-1-7-19-8-2-4-15(12)20-16(13)18/h5-6,9H,2,4,7-8H2, and canonical SMILES descriptor[cheminf_000007]: N#Cc1ccc2c(c1)c1C#CCOCCCc1oc2=O, 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-33646 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: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/fuhxxzuhxvyrqo-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C16H11NO3/c17-10-11-5-6-13-14(9-11)12-3-1-7-19-8-2-4-15(12)20-16(13)18/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 C16H11NO3Na+: 266.0812; Found: 266.0801
DOI: 10.14272/fuhxxzuhxvyrqo-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H11NO3/c17-10-11-5-6-13-14(9-11)12-3-1-7-19-8-2-4-15(12)20-16(13)18/h5-6,9H,2,4,7-8H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, Acetonitrile-d3 [1.94 ppm], ppm) δ = 8.28 (d, J = 8.2 Hz, 1H), 7.92–7.90 (m, 1H), 7.81 (dd, J = 1.5 Hz, J = 8.2 Hz, 1H), 4.43 (s, 2H), 3.85–3.82 (m, 2H), 2.91–2.87 (m, 2H), 2.10–2.05 (m, 2H).
DOI: 10.14272/lysfgquuzpmxbj-uhfffaoysa-n.1
title: 3-(3-hydroxypropyl)-4-(3-methoxyprop-1-yn-1-yl)-6-(trifluoromethyl)-1H-isochromen-1-one
title: InChI=1S/C17H15F3O4/c1-23-9-3-4-12-14-10-11(17(18,19)20)6-7-13(14)16(22)24-15(12)5-2-8-21/h6-7,10,21H,2,5,8-9H2,1H3

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/C17H15F3O4/c1-23-9-3-4-12-14-10-11(17(18,19)20)6-7-13(14)16(22)24-15(12)5-2-8-21/h6-7,10,21H,2,5,8-9H2,1H3, and canonical SMILES descriptor[cheminf_000007]: COCC#Cc1c(CCCO)oc(=O)c2c1cc(cc2)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-33628 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 92.0 - 93.0 (°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: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/lysfgquuzpmxbj-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C17H15F3O4/c1-23-9-3-4-12-14-10-11(17(18,19)20)6-7-13(14)16(22)24-15(12)5-2-8-21/h6-7,10,21H,2,5,8-9H2,1H3

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS) HRMS (ESI) m/z: [M+Na]+ Calcd for C17H15F3O4Na+ : 363.0815; Found: 363.0821.
DOI: 10.14272/lysfgquuzpmxbj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H15F3O4/c1-23-9-3-4-12-14-10-11(17(18,19)20)6-7-13(14)16(22)24-15(12)5-2-8-21/h6-7,10,21H,2,5,8-9H2,1H3

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), 8.07 (s, 1H), 7.90 (dd, J = 1.1 Hz, J = 8.2 Hz, 1H), 4.47 (s, 2H), 3.71–3.63 (m, 3H), 3.46 (s, 3H), 3.02–2.93 (m, 2H), 2.01–1.92 (m, 2H).
DOI: 10.14272/lysfgquuzpmxbj-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C17H15F3O4/c1-23-9-3-4-12-14-10-11(17(18,19)20)6-7-13(14)16(22)24-15(12)5-2-8-21/h6-7,10,21H,2,5,8-9H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, ppm) δ = -63.98 (s).
DOI: 10.14272/lysfgquuzpmxbj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H15F3O4/c1-23-9-3-4-12-14-10-11(17(18,19)20)6-7-13(14)16(22)24-15(12)5-2-8-21/h6-7,10,21H,2,5,8-9H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, Acetone-d6 [29.9 ppm], ppm) δ = 165.8, 160.2, 138.0, 136.5 (q, J = 32.7 Hz), 131.5, 125.3 (q, J = 3.6 Hz), 124.5 (q, J = 272.5 Hz), 123.3 (q, J = 1.1 Hz), 122.1 (q, J = 4.1 Hz), 99.7, 95.5, 77.7, 61.7, 60.7, 57.7, 31.1, 30.5.
DOI: 10.14272/vpujzqdjdxgcro-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C17H15NO4/c1-21-9-3-4-13-15-10-12(11-18)6-7-14(15)17(20)22-16(13)5-2-8-19/h6-7,10,19H,2,5,8-9H2,1H3

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS) HRMS (ESI) m/z: [M+Na]+ Calcd for C17H15NO4Na+ : 320.0893; Found: 320.0895.
DOI: 10.14272/vpujzqdjdxgcro-uhfffaoysa-n.1
title: 3-(3-hydroxypropyl)-4-(3-methoxyprop-1-yn-1-yl)-1-oxo-1H-isochromene-6-carbonitrile
title: InChI=1S/C17H15NO4/c1-21-9-3-4-13-15-10-12(11-18)6-7-14(15)17(20)22-16(13)5-2-8-19/h6-7,10,19H,2,5,8-9H2,1H3

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/C17H15NO4/c1-21-9-3-4-13-15-10-12(11-18)6-7-14(15)17(20)22-16(13)5-2-8-19/h6-7,10,19H,2,5,8-9H2,1H3, and canonical SMILES descriptor[cheminf_000007]: COCC#Cc1c(CCCO)oc(=O)c2c1cc(C#N)cc2, 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-33622 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/vpujzqdjdxgcro-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H15NO4/c1-21-9-3-4-13-15-10-12(11-18)6-7-14(15)17(20)22-16(13)5-2-8-19/h6-7,10,19H,2,5,8-9H2,1H3

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), 8.18 (dd, J = 0.5 Hz, J = 1.5 Hz, 1H), 7.94 (dd, J = 1.5 Hz, J = 8.1 Hz, 1H), 4.48 (s, 2H), 3.70–3.66 (m, 3H), 3.45 (s, 3H), 3.00–2.94 (m, 2H), 2.00–1.93 (m, 2H).
DOI: 10.14272/vpujzqdjdxgcro-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H15NO4/c1-21-9-3-4-13-15-10-12(11-18)6-7-14(15)17(20)22-16(13)5-2-8-19/h6-7,10,19H,2,5,8-9H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Acetone-d6 [29.9 ppm], ppm) δ = 166.0, 160.2, 138.0, 131.7, 131.2, 129.4, 123.3, 119.2, 118.3, 99.4, 95.7, 77.6, 61.7, 60.8, 57.9, 31.2, 30.6.
DOI: 10.14272/itvnfiwcbfkere-uhfffaoysa-n.1
title: C22H11Co2NO9
title: InChI=1S/C16H11NO3.6CO.2Co/c17-10-11-5-6-13-14(9-11)12-3-1-7-19-8-2-4-15(12)20-16(13)18;6*1-2;;/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/C16H11NO3.6CO.2Co/c17-10-11-5-6-13-14(9-11)12-3-1-7-19-8-2-4-15(12)20-16(13)18;6*1-2;;/h5-6,9H,2,4,7-8H2;;;;;;;;, and canonical SMILES descriptor[cheminf_000007]: N#Cc1ccc2c(c1)c1c(oc2=O)CCCOCC23C41[Co]2[Co]34.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+], 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-33634 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 61.0 - 62.0 (°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/itvnfiwcbfkere-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C16H11NO3.6CO.2Co/c17-10-11-5-6-13-14(9-11)12-3-1-7-19-8-2-4-15(12)20-16(13)18;6*1-2;;/h5-6,9H,2,4,7-8H2;;;;;;;;

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS) HRMS (ESI) m/z: [M - 2 CO + Na]+ Calcd for C20H11Co2NO7Na+: 517.9092; Found: 517.9104. Due to lability of CO ligands, exact mass for M+Na was not found, instead M-2CO+Na was found
DOI: 10.14272/itvnfiwcbfkere-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H11NO3.6CO.2Co/c17-10-11-5-6-13-14(9-11)12-3-1-7-19-8-2-4-15(12)20-16(13)18;6*1-2;;/h5-6,9H,2,4,7-8H2;;;;;;;;

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Acetone-d6 [2.05 ppm], ppm) δ = 8.81 (s, 1H), 8.43 (d, J = 8.2 Hz, 1H), 8.01 (d, J = 8.2 Hz, 1H), 5.33 (brs, 2H), 3.71 (brs, 2H), 3.01 (brs, 2H), 2.26 (brs, 2H).
DOI: 10.14272/itvnfiwcbfkere-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H11NO3.6CO.2Co/c17-10-11-5-6-13-14(9-11)12-3-1-7-19-8-2-4-15(12)20-16(13)18;6*1-2;;/h5-6,9H,2,4,7-8H2;;;;;;;;

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, Acetone-d6 [29.9 ppm], ppm) δ = 200.5 - 200.2 (6CO signals), 160.7, 159.5, 138.9, 131.5, 131.3, 128.0, 124.6, 118.2, 118.1, 110.8, 95.9, 81.7, 70.9, 64.4, 34.0, 28.8.