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1,2,4,5-Tetrazine-3-carboxylic acid, 1,2,5,6-tetrahydro-1-acetyl-2-methyl-6-(3,4-methylenedioxyphenyl)-5-phenyl-, ethyl ester

View entire compound with spectra: 1 MS (GC)

1,2,4,5-Tetrazine-3-carboxylic acid, 1,2,5,6-tetrahydro-1-acetyl-2-methyl-6-(3,4-methylenedioxyphenyl)-5-phenyl-, ethyl ester
SpectraBase Compound ID 5jL2C2Obtbg
InChI InChI=1S/C21H22N4O5/c1-4-28-21(27)19-22-24(16-8-6-5-7-9-16)20(25(14(2)26)23(19)3)15-10-11-17-18(12-15)30-13-29-17/h5-12,20H,4,13H2,1-3H3
InChIKey HRTWKDCDMVRQSM-UHFFFAOYSA-N
Mol Weight 410.43 g/mol
Molecular Formula C21H22N4O5
Exact Mass 410.15902 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 6YinWk6NRq0
Name 1,2,4,5-Tetrazine-3-carboxylic acid, 1,2,5,6-tetrahydro-1-acetyl-2-methyl-6-(3,4-methylenedioxyphenyl)-5-phenyl-, ethyl ester
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H22N4O5
InChI InChI=1S/C21H22N4O5/c1-4-28-21(27)19-22-24(16-8-6-5-7-9-16)20(25(14(2)26)23(19)3)15-10-11-17-18(12-15)30-13-29-17/h5-12,20H,4,13H2,1-3H3
InChIKey HRTWKDCDMVRQSM-UHFFFAOYSA-N
Molecular Weight 410.430 g/mol
SMILES c1ccc(N2C(N(N(C(=N2)C(=O)OCC)C)C(=O)C)c2cc3OCOc3cc2)cc1
SPLASH splash10-0006-9640100000-8ddc202b5bded2ea8373
Source of Spectrum AD-0-2532-0
Synonyms 2-Acetyl-3-(1,3-benzodioxol-5-yl)-1-methyl-4-phenyl-3H-1,2,4,5-tetrazine-6-carboxylic acid ethyl ester Ethyl 1-acetyl-6-(1,3-benzodioxol-5-yl)-2-methyl-5-phenyl-1,2,5,6-tetrahydro-1,2,4,5-tetraazine-3-carboxylate Ethyl 2-acetyl-3-(1,3-benzodioxol-5-yl)-1-methyl-4-phenyl-3H-1,2,4,5-tetrazine-6-carboxylate Ethyl 3-(1,3-benzodioxol-5-yl)-2-ethanoyl-1-methyl-4-phenyl-3H-1,2,4,5-tetrazine-6-carboxylate
Wiley ID 1419347