cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/kiraxamyqaxcqc-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H12BrNO/c13-10-5-9-3-4-14-11(9)6-12(10)15-7-8-1-2-8/h3-6,8,14H,1-2,7H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.04 (bs, 1H), 7.80 (s, 1H), 7.12 (dd, J = 2.3 Hz, J = 3.2 Hz, 1H), 6.94 (s, 1H), 6.44–6.43 (m, 1H), 3.90 (d, J = 6.6 Hz, 2H), 1.41–1.31 (m, 1H), 0.69–0.63 (m, 2H), 0.45–0.40 (m, 2H). Impurities: acetone (2.18), ethyl acetate (2.02, 1.26), water (1.55), cyclohexane (1.43), silicone grease (0.08).
DOI: 10.14272/kiraxamyqaxcqc-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H12BrNO/c13-10-5-9-3-4-14-11(9)6-12(10)15-7-8-1-2-8/h3-6,8,14H,1-2,7H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 151.4 (Cq), 135.5 (Cq), 124.5 (CH), 123.9 (CH), 123.4 (Cq), 106.4 (Cq), 102.1 (CH), 97.2 (CH), 74.8 (CH2), 10.4 (CH), 3.2 (2CH2).
DOI: 10.14272/kiraxamyqaxcqc-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C12H12BrNO/c13-10-5-9-3-4-14-11(9)6-12(10)15-7-8-1-2-8/h3-6,8,14H,1-2,7H2

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 70 °C), m/z (%): 267/265 (36/37) [M]+, 213/211 (100/98) [M - cyclopropyl methyl]+, 184 (15), 182 (16), 123 (17), 103 (32), 76 (16), 55 (78) [cyclopropyl methyl]+.HRMS–EI (C12H12NO79Br) (m/z): [M]+ calcd 265.0097; found 265.0098.
DOI: 10.14272/kiraxamyqaxcqc-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H12BrNO/c13-10-5-9-3-4-14-11(9)6-12(10)15-7-8-1-2-8/h3-6,8,14H,1-2,7H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/kiraxamyqaxcqc-uhfffaoysa-n.1
title: 5-bromo-6-(cyclopropylmethoxy)-1H-indole
title: InChI=1S/C12H12BrNO/c13-10-5-9-3-4-14-11(9)6-12(10)15-7-8-1-2-8/h3-6,8,14H,1-2,7H2

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/C12H12BrNO/c13-10-5-9-3-4-14-11(9)6-12(10)15-7-8-1-2-8/h3-6,8,14H,1-2,7H2, and canonical SMILES descriptor[cheminf_000007]: Brc1cc2cc[nH]c2cc1OCC1CC1, 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-34623 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:0000630 | infrared absorption spectroscopy (IR) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000470 | mass spectrometry (MS) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/kiraxamyqaxcqc-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H12BrNO/c13-10-5-9-3-4-14-11(9)6-12(10)15-7-8-1-2-8/h3-6,8,14H,1-2,7H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/kiraxamyqaxcqc-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C12H12BrNO/c13-10-5-9-3-4-14-11(9)6-12(10)15-7-8-1-2-8/h3-6,8,14H,1-2,7H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/kiraxamyqaxcqc-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C12H12BrNO/c13-10-5-9-3-4-14-11(9)6-12(10)15-7-8-1-2-8/h3-6,8,14H,1-2,7H2

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/kiraxamyqaxcqc-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C12H12BrNO/c13-10-5-9-3-4-14-11(9)6-12(10)15-7-8-1-2-8/h3-6,8,14H,1-2,7H2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/qkmxdpumhvpeks-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H15NO2/c1-9-8-13-12-7-10(3-4-11(9)12)15-6-5-14-2/h3-4,7-8,13H,5-6H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 155.6 (Cq), 136.9 (Cq), 123.1 (Cq), 120.4 (CH), 119.4 (CH), 111.7 (Cq), 109.7 (CH), 95.9 (CH), 71.3 (CH2), 68.0 (CH2), 59.2 (CH3), 9.7(CH3).
DOI: 10.14272/qkmxdpumhvpeks-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H15NO2/c1-9-8-13-12-7-10(3-4-11(9)12)15-6-5-14-2/h3-4,7-8,13H,5-6H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qkmxdpumhvpeks-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C12H15NO2/c1-9-8-13-12-7-10(3-4-11(9)12)15-6-5-14-2/h3-4,7-8,13H,5-6H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3327 (m), 2986 (w), 2917 (w), 2894 (w), 2822 (w), 1625 (m), 1582 (w), 1557 (w), 1530 (w), 1503 (w), 1455 (s), 1414 (w), 1371 (w), 1327 (w), 1302 (s), 1259 (s), 1241 (m), 1177 (vs), 1122 (vs), 1089 (vs), 1075 (vs), 1058 (vs), 1034 (vs), 984 (m), 966 (m), 907 (w), 864 (s), 803 (vs), 766 (vs), 676 (w), 642 (w), 622 (s), 565 (vs) cm–1.
DOI: 10.14272/qkmxdpumhvpeks-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C12H15NO2/c1-9-8-13-12-7-10(3-4-11(9)12)15-6-5-14-2/h3-4,7-8,13H,5-6H2,1-2H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 80 °C), m/z (%): 205 (44) [M]+, 147 (100) [M - methoxy ethyl]+, 130 (11), 118 (22), 59 (61) [methoxy ethyl]+.HRMS–EI (C12H15NO2) (m/z): [M]+ calcd 205.1097; found 205.1097.
DOI: 10.14272/qkmxdpumhvpeks-uhfffaoysa-n.1
title: 6-(2-methoxyethoxy)-3-methyl-1H-indole
title: InChI=1S/C12H15NO2/c1-9-8-13-12-7-10(3-4-11(9)12)15-6-5-14-2/h3-4,7-8,13H,5-6H2,1-2H3

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/C12H15NO2/c1-9-8-13-12-7-10(3-4-11(9)12)15-6-5-14-2/h3-4,7-8,13H,5-6H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COCCOc1ccc2c(c1)[nH]cc2C, 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-34834 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 102.0 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000470 | mass spectrometry (MS) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/qkmxdpumhvpeks-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H15NO2/c1-9-8-13-12-7-10(3-4-11(9)12)15-6-5-14-2/h3-4,7-8,13H,5-6H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.76 (bs, 1H), 7.44 (d, J = 8.6 Hz, 1H), 6.88–6.83 (m, 3H), 4.17 (t, J = 4.8 Hz, 2H), 3.79 (t, J = 4.8 Hz, 2H), 3.48 (s, 3H), 2.31 (s, 3H).
DOI: 10.14272/qkmxdpumhvpeks-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H15NO2/c1-9-8-13-12-7-10(3-4-11(9)12)15-6-5-14-2/h3-4,7-8,13H,5-6H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qkmxdpumhvpeks-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C12H15NO2/c1-9-8-13-12-7-10(3-4-11(9)12)15-6-5-14-2/h3-4,7-8,13H,5-6H2,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/qkmxdpumhvpeks-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C12H15NO2/c1-9-8-13-12-7-10(3-4-11(9)12)15-6-5-14-2/h3-4,7-8,13H,5-6H2,1-2H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/qkmxdpumhvpeks-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C12H15NO2/c1-9-8-13-12-7-10(3-4-11(9)12)15-6-5-14-2/h3-4,7-8,13H,5-6H2,1-2H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/dmohtlqcvapbee-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C11H12N2O/c1-2-9(1)8-14-10-3-5-13-6-4-12-11(13)7-10/h3-7,9H,1-2,8H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.91 (d, J = 7.5 Hz, 1H), 7.46 (d, J = 1.0 Hz, 1H), 7.39 (s, 1H), 6.81 (d, J = 2.2 Hz, 1H), 6.53 (dd, J = 2.3 Hz, J = 7.3 Hz, 1H), 3.83 (d, J = 7.0 Hz, 2H), 1.34–1.24 (m, 1H), 0.69–0.65 (m, 2H), 0.40–0.36 (m, 2H).
DOI: 10.14272/dmohtlqcvapbee-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C11H12N2O/c1-2-9(1)8-14-10-3-5-13-6-4-12-11(13)7-10/h3-7,9H,1-2,8H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3128 (w), 3108 (vw), 3081 (w), 3014 (w), 2917 (vw), 2874 (vw), 1646 (vs), 1537 (m), 1509 (w), 1479 (m), 1459 (s), 1429 (w), 1408 (w), 1305 (s), 1272 (w), 1232 (w), 1204 (vs), 1132 (w), 1116 (s), 1069 (m), 1020 (s), 994 (vs), 935 (w), 918 (w), 908 (w), 873 (w), 837 (w), 805 (vs), 752 (s), 732 (vs), 657 (m), 626 (m), 543 (w), 507 (w), 426 (m) cm–1.
DOI: 10.14272/dmohtlqcvapbee-uhfffaoysa-n.1
title: 7-(cyclopropylmethoxy)imidazo[1,2-a]pyridine
title: InChI=1S/C11H12N2O/c1-2-9(1)8-14-10-3-5-13-6-4-12-11(13)7-10/h3-7,9H,1-2,8H2

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/C11H12N2O/c1-2-9(1)8-14-10-3-5-13-6-4-12-11(13)7-10/h3-7,9H,1-2,8H2, and canonical SMILES descriptor[cheminf_000007]: c1cn2c(n1)cc(cc2)OCC1CC1, 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-34713 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 118.3 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000470 | mass spectrometry (MS) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/dmohtlqcvapbee-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C11H12N2O/c1-2-9(1)8-14-10-3-5-13-6-4-12-11(13)7-10/h3-7,9H,1-2,8H2

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 50 °C), m/z (%): 188 (46) [M]+, 134 (100) [M - cyclopropyl methyl + H]+, 105 (13), 55 (31) [cyclopropyl methyl]+.HRMS–EI (C11H12ON2) (m/z): [M]+ calcd 188.0944; found 188.0945.
DOI: 10.14272/dmohtlqcvapbee-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C11H12N2O/c1-2-9(1)8-14-10-3-5-13-6-4-12-11(13)7-10/h3-7,9H,1-2,8H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/dmohtlqcvapbee-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C11H12N2O/c1-2-9(1)8-14-10-3-5-13-6-4-12-11(13)7-10/h3-7,9H,1-2,8H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/dmohtlqcvapbee-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C11H12N2O/c1-2-9(1)8-14-10-3-5-13-6-4-12-11(13)7-10/h3-7,9H,1-2,8H2

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/dmohtlqcvapbee-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C11H12N2O/c1-2-9(1)8-14-10-3-5-13-6-4-12-11(13)7-10/h3-7,9H,1-2,8H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/dmohtlqcvapbee-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C11H12N2O/c1-2-9(1)8-14-10-3-5-13-6-4-12-11(13)7-10/h3-7,9H,1-2,8H2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/dmohtlqcvapbee-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C11H12N2O/c1-2-9(1)8-14-10-3-5-13-6-4-12-11(13)7-10/h3-7,9H,1-2,8H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 156.8 (Cq), 146.9 (Cq), 133.1 (CH), 125.9 (CH), 111.0 (CH), 107.7 (CH), 95.5 (CH), 72.9 (CH2), 9.8 (CH), 3.2 (2CH2).
DOI: 10.14272/lnomwbxwvzwsti-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (N-(1H-indazol-6-yl)propanamide)
title: InChI=1S/C10H11N3O/c1-2-10(14)12-8-4-3-7-6-11-13-9(7)5-8/h3-6H,2H2,1H3,(H,11,13)(H,12,14)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 12.84 (s, 1H), 9.97 (s, 1H), 8.15 (s, 1H), 7.94 (s, 1H), 7.63 (d, J = 8.7 Hz, 1H), 7.08 (dd, J = 1.7 Hz, J = 8.7 Hz, 1H), 2.36 (q, J = 7.6 Hz, 2H), 1.10 (t, J = 7.6 Hz, 3H).
DOI: 10.14272/lnomwbxwvzwsti-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (N-(1H-indazol-6-yl)propanamide)
title: InChI=1S/C10H11N3O/c1-2-10(14)12-8-4-3-7-6-11-13-9(7)5-8/h3-6H,2H2,1H3,(H,11,13)(H,12,14)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3227 (s), 3091 (m), 3053 (m), 2972 (m), 2936 (m), 2908 (m), 2873 (w), 2806 (w), 1660 (vs), 1636 (m), 1598 (vs), 1561 (vs), 1517 (vs), 1473 (s), 1449 (s), 1415 (m), 1378 (m), 1360 (vs), 1324 (s), 1273 (w), 1245 (vs), 1143 (s), 1072 (s), 1013 (m), 963 (w), 945 (vs), 915 (m), 866 (vs), 849 (vs), 802 (vs), 771 (vs), 755 (vs), 730 (vs), 633 (vs), 599 (m), 567 (m), 534 (m), 507 (w) cm–1.
DOI: 10.14272/lnomwbxwvzwsti-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (N-(1H-indazol-6-yl)propanamide)
title: InChI=1S/C10H11N3O/c1-2-10(14)12-8-4-3-7-6-11-13-9(7)5-8/h3-6H,2H2,1H3,(H,11,13)(H,12,14)

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 160 °C), m/z (%): 189 (42) [M]+, 133 (100) [6-Amino-indazole]+, 105 (12), 57 (10).HRMS–EI (C10H11ON3) (m/z): [M]+ calcd 189.0897; found 189.0897.
DOI: 10.14272/lnomwbxwvzwsti-uhfffaoysa-n.1
title: N-(1H-indazol-6-yl)propanamide
title: InChI=1S/C10H11N3O/c1-2-10(14)12-8-4-3-7-6-11-13-9(7)5-8/h3-6H,2H2,1H3,(H,11,13)(H,12,14)

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/C10H11N3O/c1-2-10(14)12-8-4-3-7-6-11-13-9(7)5-8/h3-6H,2H2,1H3,(H,11,13)(H,12,14), and canonical SMILES descriptor[cheminf_000007]: CCC(=O)Nc1ccc2c(c1)[nH]nc2, and by the IUPAC name[cheminf_000107]: N-(1H-indazol-6-yl)propanamide. 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-34707 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:0000630 | infrared absorption spectroscopy (IR) CHMO:0000470 | mass spectrometry (MS) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/lnomwbxwvzwsti-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (N-(1H-indazol-6-yl)propanamide)
title: InChI=1S/C10H11N3O/c1-2-10(14)12-8-4-3-7-6-11-13-9(7)5-8/h3-6H,2H2,1H3,(H,11,13)(H,12,14)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/lnomwbxwvzwsti-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (N-(1H-indazol-6-yl)propanamide)
title: InChI=1S/C10H11N3O/c1-2-10(14)12-8-4-3-7-6-11-13-9(7)5-8/h3-6H,2H2,1H3,(H,11,13)(H,12,14)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/lnomwbxwvzwsti-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (N-(1H-indazol-6-yl)propanamide)
title: InChI=1S/C10H11N3O/c1-2-10(14)12-8-4-3-7-6-11-13-9(7)5-8/h3-6H,2H2,1H3,(H,11,13)(H,12,14)

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/lnomwbxwvzwsti-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (N-(1H-indazol-6-yl)propanamide)
title: InChI=1S/C10H11N3O/c1-2-10(14)12-8-4-3-7-6-11-13-9(7)5-8/h3-6H,2H2,1H3,(H,11,13)(H,12,14)

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/lnomwbxwvzwsti-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (N-(1H-indazol-6-yl)propanamide)
title: InChI=1S/C10H11N3O/c1-2-10(14)12-8-4-3-7-6-11-13-9(7)5-8/h3-6H,2H2,1H3,(H,11,13)(H,12,14)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 172.2 (Cq), 140.4 (Cq), 137.5 (Cq), 133.2 (CH), 120.5 (CH), 118.9 (Cq), 114.0 (CH), 98.6 (CH), 29.6 (CH2), 9.7 (CH3).
DOI: 10.14272/lnomwbxwvzwsti-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (N-(1H-indazol-6-yl)propanamide)
title: InChI=1S/C10H11N3O/c1-2-10(14)12-8-4-3-7-6-11-13-9(7)5-8/h3-6H,2H2,1H3,(H,11,13)(H,12,14)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/jnoajnphsrrucy-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (N-(1H-indol-6-yl)propanamide)
title: InChI=1S/C11H12N2O/c1-2-11(14)13-9-4-3-8-5-6-12-10(8)7-9/h3-7,12H,2H2,1H3,(H,13,14)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 171.9 (Cq), 136.0 (Cq), 132.7 (Cq), 124.7 (Cq), 124.4 (CH), 120.6 (CH), 112.9 (CH), 103.1 (CH), 102.3 (CH), 30.9 (CH2), 9.8 (CH3).
DOI: 10.14272/jnoajnphsrrucy-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (N-(1H-indol-6-yl)propanamide)
title: InChI=1S/C11H12N2O/c1-2-11(14)13-9-4-3-8-5-6-12-10(8)7-9/h3-7,12H,2H2,1H3,(H,13,14)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3364 (m), 3293 (s), 3097 (w), 3034 (w), 2978 (w), 2938 (w), 2877 (w), 1643 (vs), 1588 (s), 1533 (s), 1514 (m), 1490 (m), 1455 (s), 1417 (s), 1375 (m), 1349 (m), 1330 (s), 1289 (w), 1247 (m), 1228 (s), 1210 (m), 1133 (m), 1101 (m), 1064 (m), 1016 (w), 962 (w), 922 (w), 897 (m), 851 (s), 817 (w), 796 (vs), 764 (s), 718 (vs), 670 (m), 623 (vs), 613 (vs), 569 (vs) cm–1.