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1-[2-(4-bromophenyl)-2-oxoethyl]-3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-1-ium bromide

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1-[2-(4-bromophenyl)-2-oxoethyl]-3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-1-ium bromide
SpectraBase Compound ID Jd7VfvOzsdI
InChI InChI=1S/C22H23BrClN4O.BrH/c23-17-7-5-16(6-8-17)20(29)15-28-22-4-2-1-3-13-27(22)21(26-28)14-25-19-11-9-18(24)10-12-19;/h5-12,25H,1-4,13-15H2;1H/q+1;/p-1
InChIKey IKXASPUFVJSIQW-UHFFFAOYSA-M
Mol Weight 554.71 g/mol
Molecular Formula C22H23Br2ClN4O
Exact Mass 551.992715 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 7zFkxkdrc01
Name 1-[2-(4-bromophenyl)-2-oxoethyl]-3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-1-ium bromide
Author A.V.Yarkov, IPAC, Russia
Copyright Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved.
InChI InChI=1S/C22H23BrClN4O.BrH/c23-17-7-5-16(6-8-17)20(29)15-28-22-4-2-1-3-13-27(22)21(26-28)14-25-19-11-9-18(24)10-12-19;/h5-12,25H,1-4,13-15H2;1H/q+1;/p-1
InChIKey IKXASPUFVJSIQW-UHFFFAOYSA-M
NMR Offset 15.328
NMR Spectrometer Frequency 300.135
Observed nucleus 1H
Origin 1H_UBI-VK_18310_5886
Owner Copyright (C) 2016 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright (C) 2016 John Wiley & Sons, Inc.
Sample State soluted
Solvent DMSO-d6
Source File Reference VendorID: 121781; Labnumber: EX00112084; VK_ID: VK-005889
Temperature 318 °C