cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/yxgcilbbcksstd-uhfffaoysa-n.1
title: C48H44N2
title: InChI=1S/C48H44N2/c1-29-25-45(47-27-31(3)43(23-35(47)7)39-13-17-49-18-14-39)33(5)21-41(29)37-9-11-38(12-10-37)42-22-34(6)46(26-30(42)2)48-28-32(4)44(24-36(48)8)40-15-19-50-20-16-40/h9-28H,1-8H3

description: This dataset contains experimental data from a sample (InChI=1S/C48H44N2/c1-29-25-45(47-27-31(3)43(23-35(47)7)39-13-17-49-18-14-39)33(5)21-41(29)37-9-11-38(12-10-37)42-22-34(6)46(26-30(42)2)48-28-32(4)44(24-36(48)8)40-15-19-50-20-16-40/h9-28H,1-8H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/yxgcilbbcksstd-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C48H44N2/c1-29-25-45(47-27-31(3)43(23-35(47)7)39-13-17-49-18-14-39)33(5)21-41(29)37-9-11-38(12-10-37)42-22-34(6)46(26-30(42)2)48-28-32(4)44(24-36(48)8)40-15-19-50-20-16-40/h9-28H,1-8H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3, ppm) δ = 150.0 (2C, Cq), 149.4 (4C, CH), 141.7 (2C, Cq), 140.5 (2C, Cq), 140.2 (2C, Cq), 139.9 (2C, Cq), 137.7 (2C, Cq), 133.8 (2C, Cq), 133.1 (2C, Cq), 132.4 (2C, Cq), 132.0 (2C, Cq), 131.8 (2C, CH), 131.4 (2C, CH), 131.3 (2C, CH), 130.7 (2C, CH), 128.9 (4C, CH), 124.4 (4C, CH), 20.1 (2C, ArCH3), 19.8 (2C, ArCH3), 19.4 (2C, ArCH3), 19.4 (2C, ArCH3).
DOI: 10.14272/yxgcilbbcksstd-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C48H44N2/c1-29-25-45(47-27-31(3)43(23-35(47)7)39-13-17-49-18-14-39)33(5)21-41(29)37-9-11-38(12-10-37)42-22-34(6)46(26-30(42)2)48-28-32(4)44(24-36(48)8)40-15-19-50-20-16-40/h9-28H,1-8H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 220 °C): 648 (1) [M]+. HRMS–EI (m/z): [M]+ calcd for C48H44N2, 648.3504; found, 648.3502.
DOI: 10.14272/yxgcilbbcksstd-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C48H44N2/c1-29-25-45(47-27-31(3)43(23-35(47)7)39-13-17-49-18-14-39)33(5)21-41(29)37-9-11-38(12-10-37)42-22-34(6)46(26-30(42)2)48-28-32(4)44(24-36(48)8)40-15-19-50-20-16-40/h9-28H,1-8H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 8.68 (d, 4H, J = 6.0 Hz, CH), 7.47 (s, 4H, CH), 7.35 (d, 4H, J = 6.0 Hz, CH), 7.25 (s, 2H, CH), 7.15 (s, 2H, CH), 7.13 (s, 2H, CH), 7.08 (s, 2H, CH), 2.36 (s, 6H, ArCH3), 2.30 (s, 6H, ArCH3), 2.16 (s, 6H, ArCH3), 2.15 (s, 6H, ArCH3).
DOI: 10.14272/yxgcilbbcksstd-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C48H44N2/c1-29-25-45(47-27-31(3)43(23-35(47)7)39-13-17-49-18-14-39)33(5)21-41(29)37-9-11-38(12-10-37)42-22-34(6)46(26-30(42)2)48-28-32(4)44(24-36(48)8)40-15-19-50-20-16-40/h9-28H,1-8H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): [M]+ calcd for C48H44N2, 648.3504; found, 648.3502.
DOI: 10.5281/zenodo.3941113
title: RALMO Water Vapour Climatology

description: This climatology product has been presented in Hicks-Jalali et al. 2020 [1]. We provide the full data file here to facilitate further comparisons with the data set. All water vapour measurements in this file were made with the RAman Lidar for Meteorological Observation (RALMO), operated by MeteoSwiss at the aerological station in Payerne, Switzerland. Details regarding RALMO’s design can be found in Dinoev et al. 2013 [2], and a summary of the climatology processing can be found in Hicks-Jalali et al. 2020. We use all nighttime measurements taken in the period from Jan 2009-Aug 2019 in this climatology. Please see the Metadata file for references and measurement details.
DOI: 10.5281/zenodo.3941112
title: RALMO Water Vapour Climatology

description: This climatology product has been presented in Hicks-Jalali et al. 2020 [1]. We provide the full data file here to facilitate further comparisons with the data set. All water vapour measurements in this file were made with the RAman Lidar for Meteorological Observation (RALMO), operated by MeteoSwiss at the aerological station in Payerne, Switzerland. Details regarding RALMO’s design can be found in Dinoev et al. 2013 [2], and a summary of the climatology processing can be found in Hicks-Jalali et al. 2020. We use all nighttime measurements taken in the period from Jan 2009-Aug 2019 in this climatology. Please see the Metadata file for references and measurement details.
DOI: 10.25345/c57r08
title: MassIVE MSV000085924 - Chromatin-associated protein complexes link DNA base J and transcription termination in Leishmania
title: Tandem affinity purification mass spectrometry of protein complexes regulating DNA Base J synthesis in Leishmania
DOI: 10.14272/gfkhymzmldlptf-uhfffaoysa-n.1
title: 1,4-bis(4-bromo-2,5-dimethylphenyl)-2,5-dimethylbenzene
title: InChI=1S/C24H24Br2/c1-13-7-20(22-10-18(6)24(26)12-16(22)4)14(2)8-19(13)21-9-17(5)23(25)11-15(21)3/h7-12H,1-6H3

description: This dataset contains experimental data from a sample (1,4-bis(4-bromo-2,5-dimethylphenyl)-2,5-dimethylbenzene, InChI=1S/C24H24Br2/c1-13-7-20(22-10-18(6)24(26)12-16(22)4)14(2)8-19(13)21-9-17(5)23(25)11-15(21)3/h7-12H,1-6H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/gfkhymzmldlptf-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (1,4-bis(4-bromo-2,5-dimethylphenyl)-2,5-dimethylbenzene)
title: InChI=1S/C24H24Br2/c1-13-7-20(22-10-18(6)24(26)12-16(22)4)14(2)8-19(13)21-9-17(5)23(25)11-15(21)3/h7-12H,1-6H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 130 °C): 474/472/470 (47/100/47) [M]+, 394/392 (9/10) [MH–Br]+, 378/376 (13/12) [M–Br–CH3]+, 312 (6) [M–Br–Br]+. HRMS–EI (m/z): [M]+ calcd for C24H24Br2, 470.0245; found, 470.0243.
DOI: 10.14272/gfkhymzmldlptf-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1,4-bis(4-bromo-2,5-dimethylphenyl)-2,5-dimethylbenzene)
title: InChI=1S/C24H24Br2/c1-13-7-20(22-10-18(6)24(26)12-16(22)4)14(2)8-19(13)21-9-17(5)23(25)11-15(21)3/h7-12H,1-6H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3, ppm) δ = 140.9 (Cq), 140.8 (Cq), 139.7 (Cq), 139.6 (Cq), 135.6 (Cq), 135.5 (Cq), 134.9 (Cq), 134.9 (Cq), 133.4 (2C, CH), 132.9 (Cq), 132.8 (Cq), 131.8 (CH), 131.8 (CH), 130.7 (CH), 130.7 (CH), 123.4 (Cq), 123.4 (Cq), 22.5 (ArCH3), 22.4 (ArCH3), 19.4 (2C, ArCH3), 19.3 (ArCH3), 19.2 (ArCH3).
DOI: 10.14272/gfkhymzmldlptf-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (1,4-bis(4-bromo-2,5-dimethylphenyl)-2,5-dimethylbenzene)
title: InChI=1S/C24H24Br2/c1-13-7-20(22-10-18(6)24(26)12-16(22)4)14(2)8-19(13)21-9-17(5)23(25)11-15(21)3/h7-12H,1-6H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): [M]+ calcd for C24H24Br2, 470.0245; found, 470.0243.
DOI: 10.14272/gfkhymzmldlptf-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1,4-bis(4-bromo-2,5-dimethylphenyl)-2,5-dimethylbenzene)
title: InChI=1S/C24H24Br2/c1-13-7-20(22-10-18(6)24(26)12-16(22)4)14(2)8-19(13)21-9-17(5)23(25)11-15(21)3/h7-12H,1-6H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 7.45 (s, 2H, CH), 7.03–7.03 (m, 2H, CH), 6.94–6.93 (m, 2H, CH), 2.39 (s, 6H, ArCH3), 2.05–2.04 (m, 6H, ArCH3), 2.02–2.02 (m, 6H, ArCH3). Impurities: the spectrum contains solvent (CH2Cl2) at 5.3 ppm.
DOI: 10.14272/pgujtlxjhqlapj-uhfffaoysa-n.1
title: 2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
title: InChI=1S/C20H32B2O4/c1-13-11-16(22-25-19(7,8)20(9,10)26-22)14(2)12-15(13)21-23-17(3,4)18(5,6)24-21/h11-12H,1-10H3

description: This dataset contains experimental data from a sample (2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane, InChI=1S/C20H32B2O4/c1-13-11-16(22-25-19(7,8)20(9,10)26-22)14(2)12-15(13)21-23-17(3,4)18(5,6)24-21/h11-12H,1-10H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/pgujtlxjhqlapj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
title: InChI=1S/C20H32B2O4/c1-13-11-16(22-25-19(7,8)20(9,10)26-22)14(2)12-15(13)21-23-17(3,4)18(5,6)24-21/h11-12H,1-10H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 7.54 (s, 2H, CH), 2.49 (s, 6H, ArCH3), 1.34 (s, 24H, CH3). Additional signal due to around 10% B2pin2: 1.24.
DOI: 10.14272/pgujtlxjhqlapj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
title: InChI=1S/C20H32B2O4/c1-13-11-16(22-25-19(7,8)20(9,10)26-22)14(2)12-15(13)21-23-17(3,4)18(5,6)24-21/h11-12H,1-10H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3, ppm) δ = 140.7 (2C, Cq), 137.0 (2C, CH), 130.9 (2C, Cq), 83.5 (4C, Cq), 25.0 (8C, CH3), 21.6 (2C, ArCH3). Additional signal due to around 10% B2pin2: 83.6, 25.1.
DOI: 10.14272/pgujtlxjhqlapj-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
title: InChI=1S/C20H32B2O4/c1-13-11-16(22-25-19(7,8)20(9,10)26-22)14(2)12-15(13)21-23-17(3,4)18(5,6)24-21/h11-12H,1-10H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 80 °C): 358 (22) [M]+, 343 (4) [M–CH3]+, 243 (31), 165 (32), 69 (48), 43 (100). HRMS–EI (m/z): [M]+ calcd for C20H32B2O4, 358.2487; found, 358.2489.
DOI: 10.14272/pgujtlxjhqlapj-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
title: InChI=1S/C20H32B2O4/c1-13-11-16(22-25-19(7,8)20(9,10)26-22)14(2)12-15(13)21-23-17(3,4)18(5,6)24-21/h11-12H,1-10H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): [M]+ calcd for C20H32B2O4, 358.2487; found, 358.2489.
DOI: 10.14272/feoiduoacximdw-uhfffaoysa-n.1
title: C22H16N6O4
title: InChI=1S/C22H16N6O4/c23-27-25-11-17-9-15(21(29)30)5-7-19(17)13-1-2-14(4-3-13)20-8-6-16(22(31)32)10-18(20)12-26-28-24/h1-10H,11-12H2,(H,29,30)(H,31,32)

description: This dataset contains experimental data from a sample (InChI=1S/C22H16N6O4/c23-27-25-11-17-9-15(21(29)30)5-7-19(17)13-1-2-14(4-3-13)20-8-6-16(22(31)32)10-18(20)12-26-28-24/h1-10H,11-12H2,(H,29,30)(H,31,32)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/feoiduoacximdw-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H16N6O4/c23-27-25-11-17-9-15(21(29)30)5-7-19(17)13-1-2-14(4-3-13)20-8-6-16(22(31)32)10-18(20)12-26-28-24/h1-10H,11-12H2,(H,29,30)(H,31,32)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C (125 MHz, DMSO-d6, ppm) δ = 166.9 (2C, CO2H), 145.2 (2C, Cq), 138.6 (2C, Cq), 133.6 (2C, Cq), 130.7 (2C, CH), 130.7 (2C, CH), 130.3 (2C, Cq), 129.3 (2C, CH), 129.0 (4C, CH), 51.6 (2C, CH2N3).
DOI: 10.14272/feoiduoacximdw-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H16N6O4/c23-27-25-11-17-9-15(21(29)30)5-7-19(17)13-1-2-14(4-3-13)20-8-6-16(22(31)32)10-18(20)12-26-28-24/h1-10H,11-12H2,(H,29,30)(H,31,32)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H (500 MHz, DMSO-d6, ppm) δ = 13.17 (bs, 2H, CO2H), 8.13 (s, 2H, CH), 8.01 (d, 2H, J = 8.0 Hz, CH), 7.54 (s, 4H, CH), 7.52 (d, 2H, J = 8.0 Hz, CH), 4.56 (s, 4H, CH2N3).
DOI: 10.14272/reizeqzilpxyks-uhfffaoysa-n.1
title: methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
title: InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5/h6-9H,1-5H3

description: This dataset contains experimental data from a sample (methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate, InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5/h6-9H,1-5H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/reizeqzilpxyks-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate)
title: InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5/h6-9H,1-5H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 25 °C): 262 (38) [M]+, 247 (67) [M–CH3]+, 231 (13) [M–OCH3]+, 176 (100), 163 (79). HRMS–EI (m/z): [M]+ calcd for C14H19BO4, 262.1376; found, 262.1376.
DOI: 10.14272/reizeqzilpxyks-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate)
title: InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5/h6-9H,1-5H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): [M]+ calcd for C14H19BO4, 262.1376; found, 262.1376.
DOI: 10.14272/reizeqzilpxyks-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate)
title: InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5/h6-9H,1-5H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 8.03–8.01 (m, 2H, CH), 7.87–7.86 (m, 2H, CH), 3.92 (s, 3H, CO2CH3), 1.35 (s, 12H, CH3).
DOI: 10.14272/reizeqzilpxyks-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate)
title: InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5/h6-9H,1-5H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3, ppm) δ = 167.3 (CO2CH3), 134.8 (2C, CH), 132.4 (Cq), 129.9 (Cq), 128.7 (2C, CH), 84.3 (2C, Cq), 52.3 (CO2CH3), 25.0 (4C, CH3).
DOI: 10.14272/kwicufumjgnkkb-uhfffaoysa-n.1
title: 4-(4-carboxyphenyl)-3-ethynylbenzoic acid
title: InChI=1S/C16H10O4/c1-2-10-9-13(16(19)20)7-8-14(10)11-3-5-12(6-4-11)15(17)18/h1,3-9H,(H,17,18)(H,19,20)

description: This dataset contains experimental data from a sample (4-(4-carboxyphenyl)-3-ethynylbenzoic acid, InChI=1S/C16H10O4/c1-2-10-9-13(16(19)20)7-8-14(10)11-3-5-12(6-4-11)15(17)18/h1,3-9H,(H,17,18)(H,19,20)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/kwicufumjgnkkb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4-(4-carboxyphenyl)-3-ethynylbenzoic acid)
title: InChI=1S/C16H10O4/c1-2-10-9-13(16(19)20)7-8-14(10)11-3-5-12(6-4-11)15(17)18/h1,3-9H,(H,17,18)(H,19,20)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, DMSO-d6, ppm) δ = 167.0 (CO2H), 166.2 (CO2H), 146.3 (Cq), 143.0 (Cq), 134.2 (CH), 130.6 (Cq), 130.5 (Cq), 130.1 (CH), 129.9 (CH), 129.3 (2C, CH), 129.2 (2C, CH), 120.4 (Cq), 84.8 (C≡CH), 81.6 (C≡CH).
DOI: 10.14272/kwicufumjgnkkb-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (4-(4-carboxyphenyl)-3-ethynylbenzoic acid)
title: InChI=1S/C16H10O4/c1-2-10-9-13(16(19)20)7-8-14(10)11-3-5-12(6-4-11)15(17)18/h1,3-9H,(H,17,18)(H,19,20)

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 220 °C): 266 (100) [M]+, 249 (31) [M–OH]+, 221 (21) [M–CO2H]+.
DOI: 10.14272/kwicufumjgnkkb-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (4-(4-carboxyphenyl)-3-ethynylbenzoic acid)
title: InChI=1S/C16H10O4/c1-2-10-9-13(16(19)20)7-8-14(10)11-3-5-12(6-4-11)15(17)18/h1,3-9H,(H,17,18)(H,19,20)

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): [M]+ calcd for C16H10O4, 266.0574; found, 266.0572.
DOI: 10.14272/kwicufumjgnkkb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-(4-carboxyphenyl)-3-ethynylbenzoic acid)
title: InChI=1S/C16H10O4/c1-2-10-9-13(16(19)20)7-8-14(10)11-3-5-12(6-4-11)15(17)18/h1,3-9H,(H,17,18)(H,19,20)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, DMSO-d6, ppm) δ = 13.19 (bs, 2H, CO2H), 8.10 (d, 1H, J = 1.5 Hz, CH), 8.04–8.01 (m, 3H, CH), 7.73–7.71 (m, 2H, CH), 7.60 (d, 1H, J = 8.0 Hz, CH), 4.29 (s, 1H, C≡CH).
DOI: 10.14272/oniukmskpowdmz-uhfffaoysa-n.1
title: methyl 3-iodo-4-(4-methoxycarbonylphenyl)benzoate
title: InChI=1S/C16H13IO4/c1-20-15(18)11-5-3-10(4-6-11)13-8-7-12(9-14(13)17)16(19)21-2/h3-9H,1-2H3

description: This dataset contains experimental data from a sample (methyl 3-iodo-4-(4-methoxycarbonylphenyl)benzoate, InChI=1S/C16H13IO4/c1-20-15(18)11-5-3-10(4-6-11)13-8-7-12(9-14(13)17)16(19)21-2/h3-9H,1-2H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) high-resolution mass spectrometry (HRMS) elemental analysis (EA) mass spectrometry (MS)
DOI: 10.14272/oniukmskpowdmz-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (methyl 3-iodo-4-(4-methoxycarbonylphenyl)benzoate)
title: InChI=1S/C16H13IO4/c1-20-15(18)11-5-3-10(4-6-11)13-8-7-12(9-14(13)17)16(19)21-2/h3-9H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 8.62 (s, 1H, CH), 8.12–8.10 (m, 2H, CH), 8.06 (d, 1H, J = 8.0 Hz, CH), 7.42–7.41 (m, 2H, CH), 7.35 (d, 1H, J = 8.0 Hz, CH), 3.95 (s, 6H, CO2CH3).
DOI: 10.14272/oniukmskpowdmz-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (methyl 3-iodo-4-(4-methoxycarbonylphenyl)benzoate)
title: InChI=1S/C16H13IO4/c1-20-15(18)11-5-3-10(4-6-11)13-8-7-12(9-14(13)17)16(19)21-2/h3-9H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3, ppm) δ = 166.9 (CO2CH3), 165.5 (CO2CH3), 150.1 (Cq), 147.8 (Cq), 140.9 (CH), 131.1 (Cq), 130.0 (Cq), 129.8 (CH), 129.6 (2C, CH), 129.4 (CH), 129.3 (2C, CH), 97.5 (Cq–I), 52.6 (CO2CH3), 52.4 (CO2CH3).
DOI: 10.14272/oniukmskpowdmz-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (methyl 3-iodo-4-(4-methoxycarbonylphenyl)benzoate)
title: InChI=1S/C16H13IO4/c1-20-15(18)11-5-3-10(4-6-11)13-8-7-12(9-14(13)17)16(19)21-2/h3-9H,1-2H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 80 °C): 396 (100) [M]+, 365 (68) [M–OCH3]+.
DOI: 10.14272/oniukmskpowdmz-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (methyl 3-iodo-4-(4-methoxycarbonylphenyl)benzoate)
title: InChI=1S/C16H13IO4/c1-20-15(18)11-5-3-10(4-6-11)13-8-7-12(9-14(13)17)16(19)21-2/h3-9H,1-2H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): [M]+ calcd for C16H13IO4, 395.9853; found, 395,9855.
DOI: 10.14272/oniukmskpowdmz-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) (methyl 3-iodo-4-(4-methoxycarbonylphenyl)benzoate)
title: InChI=1S/C16H13IO4/c1-20-15(18)11-5-3-10(4-6-11)13-8-7-12(9-14(13)17)16(19)21-2/h3-9H,1-2H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 80 °C): 396 (25) [M]+, 381 (18), 365 (17) [M–OCH3]+, 331 (21), 281 (15), 262 (12), 243 (15), 231 (22), 181 (71), 162 (10), 131 (60), 119 (14), 100 (16), 69 (100).
DOI: 10.14272/oniukmskpowdmz-uhfffaoysa-n/chmo0001075
title: elemental analysis (EA) (methyl 3-iodo-4-(4-methoxycarbonylphenyl)benzoate)
title: InChI=1S/C16H13IO4/c1-20-15(18)11-5-3-10(4-6-11)13-8-7-12(9-14(13)17)16(19)21-2/h3-9H,1-2H3

description: dataset for elemental analysis (EA) EA (C16H13IO4): Calcd C 48.51; H 3.31. Found C 48.71; H 3.29.
DOI: 10.14272/vuyfkaxnjxfnfa-uhfffaoysa-n.1
title: 4-(4-carboxy-2-methylphenyl)-3-methylbenzoic acid
title: InChI=1S/C16H14O4/c1-9-7-11(15(17)18)3-5-13(9)14-6-4-12(16(19)20)8-10(14)2/h3-8H,1-2H3,(H,17,18)(H,19,20)

description: This dataset contains experimental data from a sample (4-(4-carboxy-2-methylphenyl)-3-methylbenzoic acid, InChI=1S/C16H14O4/c1-9-7-11(15(17)18)3-5-13(9)14-6-4-12(16(19)20)8-10(14)2/h3-8H,1-2H3,(H,17,18)(H,19,20)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/vuyfkaxnjxfnfa-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-(4-carboxy-2-methylphenyl)-3-methylbenzoic acid)
title: InChI=1S/C16H14O4/c1-9-7-11(15(17)18)3-5-13(9)14-6-4-12(16(19)20)8-10(14)2/h3-8H,1-2H3,(H,17,18)(H,19,20)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, DMSO-d6, ppm) δ = 12.97 (bs, 2H, CO2H), 7.91 (s, 2H, CH), 7.82 (d, 2H, J = 7.5 Hz, CH), 7.20 (d, 2H, J = 7.5 Hz, CH), 2.04 (s, 6H, ArCH3).
DOI: 10.14272/vuyfkaxnjxfnfa-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4-(4-carboxy-2-methylphenyl)-3-methylbenzoic acid)
title: InChI=1S/C16H14O4/c1-9-7-11(15(17)18)3-5-13(9)14-6-4-12(16(19)20)8-10(14)2/h3-8H,1-2H3,(H,17,18)(H,19,20)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, DMSO-d6, ppm) δ = 167.2 (2C, CO2H), 144.7 (2C, Cq), 135.5 (2C, Cq), 130.9 (2C, CH), 130.1 (2C, Cq), 129.0 (2C, CH), 126.8 (2C, CH), 19.3 (2C, ArCH3).
DOI: 10.14272/vuyfkaxnjxfnfa-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (4-(4-carboxy-2-methylphenyl)-3-methylbenzoic acid)
title: InChI=1S/C16H14O4/c1-9-7-11(15(17)18)3-5-13(9)14-6-4-12(16(19)20)8-10(14)2/h3-8H,1-2H3,(H,17,18)(H,19,20)

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 180 °C): 270 (100) [M]+, 255 (8), 225 (7), 181 (26), 165 (49).
DOI: 10.14272/vuyfkaxnjxfnfa-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (4-(4-carboxy-2-methylphenyl)-3-methylbenzoic acid)
title: InChI=1S/C16H14O4/c1-9-7-11(15(17)18)3-5-13(9)14-6-4-12(16(19)20)8-10(14)2/h3-8H,1-2H3,(H,17,18)(H,19,20)

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): [M]+ calcd for C16H14O4, 270.0892; found, 270.0888.
DOI: 10.5517/ccdc.csd.cc23krs7
title: CCDC 1953489: Experimental Crystal Structure Determination

description: Related Article: Ingmar Persson, Daniel Lundberg, Éva G. Bajnóczi, Konstantin Klementiev, Justus Just, Kajsa G. V. Sigfridsson Clauss|2020|Inorg.Chem.|59|9538|doi:10.1021/acs.inorgchem.0c00403
DOI: 10.5517/ccdc.csd.cc20kywf
title: CCDC 1864305: Experimental Crystal Structure Determination

description: Related Article: Peter A. Ajibade, Berlinda M. Sikakane, Nandipha L. Botha, Abimbola E. Oluwalana, Bernard Omondi|2020|J.Mol.Struct.|1221|128791|doi:10.1016/j.molstruc.2020.128791
DOI: 10.5517/ccdc.csd.cc20kyxg
title: CCDC 1864306: Experimental Crystal Structure Determination

description: Related Article: Peter A. Ajibade, Berlinda M. Sikakane, Nandipha L. Botha, Abimbola E. Oluwalana, Bernard Omondi|2020|J.Mol.Struct.|1221|128791|doi:10.1016/j.molstruc.2020.128791
DOI: 10.5517/ccdc.csd.cc24gdz0
title: CCDC 1980062: Experimental Crystal Structure Determination

description: Related Article: Ashish Kumar Asatkar, Vinay K. Verma, Mridula Guin, Preeti Jain, R.J. Butcher|2020|J.Mol.Struct.|1221|128771|doi:10.1016/j.molstruc.2020.128771