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2-(3,5-Dinitrobenzoyl)-3,4-dihydro-2H-pyrazole-3-carboxylic acid 2-isopropyl-5-methylcyclohexyl ester isomer
SpectraBase Compound ID 9AvdGsCX592
InChI InChI=1S/C21H26N4O7/c1-12(2)17-5-4-13(3)8-19(17)32-21(27)18-6-7-22-23(18)20(26)14-9-15(24(28)29)11-16(10-14)25(30)31/h7,9-13,17-19H,4-6,8H2,1-3H3/t13-,17?,18+,19?/m0/s1
InChIKey NHAOMQHIWHFTFI-XCZFQOCRSA-N
Mol Weight 446.46 g/mol
Molecular Formula C21H26N4O7
Exact Mass 446.180149 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID BNpT42HSy43
Name 2-(3,5-Dinitrobenzoyl)-3,4-dihydro-2H-pyrazole-3-carboxylic acid 2-isopropyl-5-methylcyclohexyl ester isomer
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H26N4O7
InChI InChI=1S/C21H26N4O7/c1-12(2)17-5-4-13(3)8-19(17)32-21(27)18-6-7-22-23(18)20(26)14-9-15(24(28)29)11-16(10-14)25(30)31/h7,9-13,17-19H,4-6,8H2,1-3H3/t13-,17?,18+,19?/m0/s1
InChIKey NHAOMQHIWHFTFI-XCZFQOCRSA-N
Molecular Weight 446.460 g/mol
SMILES [C@@]1(N(N=CC1)C(c1cc(N(=O)=O)cc(N(=O)=O)c1)=O)(C(OC1C(CC[C@@](C1)(C)[H])C(C)C)=O)[H]
SPLASH splash10-001i-9400000000-df0796611c612651feed
Source of Spectrum QC-26-469-15
Wiley ID 1584462