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2,4-Diazepano-6-[2-(2-nitro-5-furylmethylidene)hydrazino]-1,3,5-triazine

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2,4-Diazepano-6-[2-(2-nitro-5-furylmethylidene)hydrazino]-1,3,5-triazine
SpectraBase Compound ID 9cVaIMpIPA0
InChI InChI=1S/C20H28N8O3/c29-28(30)17-10-9-16(31-17)15-21-25-18-22-19(26-11-5-1-2-6-12-26)24-20(23-18)27-13-7-3-4-8-14-27/h9-10,15H,1-8,11-14H2,(H,22,23,24,25)/b21-15+
InChIKey UFPPTMYOHYTKTC-RCCKNPSSSA-N
Mol Weight 428.5 g/mol
Molecular Formula C20H28N8O3
Exact Mass 428.228437 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GJnvLZ6FoGF
Name 2,4-Diazepano-6-[2-(2-nitro-5-furylmethylidene)hydrazino]-1,3,5-triazine
Comments Computed using HOSE algorithm
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Exact Mass 428.228436791 u
Formula C20H28N8O3
InChI InChI=1S/C20H28N8O3/c29-28(30)17-10-9-16(31-17)15-21-25-18-22-19(26-11-5-1-2-6-12-26)24-20(23-18)27-13-7-3-4-8-14-27/h9-10,15H,1-8,11-14H2,(H,22,23,24,25)/b21-15+
InChIKey UFPPTMYOHYTKTC-RCCKNPSSSA-N
Molecular Weight 428.497 g/mol
SMILES N(\N=C\C=1OC(N(=O)=O)=CC1)c1nc(nc(n1)N1CCCCCC1)N1CCCCCC1