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1-[3-(2-chloro-3-{3-[4-(nitroazanidyl)-1H-1,2,4-triazol-4-ium-1-yl]-2-oxopropyl}-5-(trifluoromethyl)phenyl)-2-oxopropyl]-4-(nitroazanidyl)-1H-1,2,4-triazol-4-ium

View entire compound with spectra: 1 NMR

1-[3-(2-chloro-3-{3-[4-(nitroazanidyl)-1H-1,2,4-triazol-4-ium-1-yl]-2-oxopropyl}-5-(trifluoromethyl)phenyl)-2-oxopropyl]-4-(nitroazanidyl)-1H-1,2,4-triazol-4-ium
SpectraBase Compound ID H7QtAFPAaSQ
InChI InChI=1S/C15H12ClF3N12O6/c16-14-10(22-12(32)3-26-7-28(5-20-26)24-30(34)35)1-9(15(17,18)19)2-11(14)23-13(33)4-27-8-29(6-21-27)25-31(36)37/h1-2,5-8H,3-4H2,(H,22,32)(H,23,33)
InChIKey BPRVCHGEQPEFOF-UHFFFAOYSA-N
Mol Weight 548.79 g/mol
Molecular Formula C15H12ClF3N12O6
Exact Mass 548.064338 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 3HBeurlmTAJ
Name 1-[3-(2-chloro-3-{3-[4-(nitroazanidyl)-1H-1,2,4-triazol-4-ium-1-yl]-2-oxopropyl}-5-(trifluoromethyl)phenyl)-2-oxopropyl]-4-(nitroazanidyl)-1H-1,2,4-triazol-4-ium
Copyright Copyright © 2022-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2022-2024 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 548.064338337 u
Formula C15H12ClF3N12O6
InChI InChI=1S/C15H12ClF3N12O6/c16-14-10(22-12(32)3-26-7-28(5-20-26)24-30(34)35)1-9(15(17,18)19)2-11(14)23-13(33)4-27-8-29(6-21-27)25-31(36)37/h1-2,5-8H,3-4H2,(H,22,32)(H,23,33)
InChIKey BPRVCHGEQPEFOF-UHFFFAOYSA-N
Molecular Weight 548.787 g/mol
NMR Offset 15.0036
NMR Spectrometer Frequency 250.134
Observed nucleus 1H
Sample State Soluted
Sample_ID 1H_CB_2017_2226
Solvent DMSO-d6
Source Vendor ID: NMR/9211651; Lab Info: L-42; Lab Number: L-42,Glushkov
Temperature 23.85 °C