| SpectraBase Compound ID | 1HYMTLDXuGT |
|---|---|
| InChI | InChI=1S/C21H13F2N5O2/c22-14-5-1-12(2-6-14)17-16(9-24)20(27)21(10-25,11-26)18(19(17)28(29)30)13-3-7-15(23)8-4-13/h1-8,17-19H,27H2/t17-,18+,19-/m0/s1 |
| InChIKey | JRSIXSYWBQPCCP-OTWHNJEPSA-N |
| Mol Weight | 405.36 g/mol |
| Molecular Formula | C21H13F2N5O2 |
| Exact Mass | 405.103731 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | yZzCIMuDkR |
|---|---|
| Name | Cpd. 4e-1 |
| Alternate Name(s) | (3S,4S,5S)-1-Amino-2,6,6-tricyano-3,5-bis(p-fluororophenyl)-4-nitrocyclohex-1-ene 1-Amino-2,6,6-tricyano-3,5-bis(p-fluororophenyl)-4-nitrocyclohex-1-ene (1'S,2'S,3'S)-5'-amino-4,4''-difluoro-2'-nitro-2',3'-dihydro-[1,1':3',1''-terphenyl]-4',4',6'(1'H)-tricarbonitrile |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C21H13F2N5O2 |
| InChI | InChI=1S/C21H13F2N5O2/c22-14-5-1-12(2-6-14)17-16(9-24)20(27)21(10-25,11-26)18(19(17)28(29)30)13-3-7-15(23)8-4-13/h1-8,17-19H,27H2/t17-,18+,19-/m0/s1 |
| InChIKey | JRSIXSYWBQPCCP-OTWHNJEPSA-N |
| Molecular Weight | 405.365 g/mol |
| SMILES | NC1=C(C#N)[C@@]([C@@]([C@](C1(C#N)C#N)(c1ccc(F)cc1)[H])(N(=O)=O)[H])(c1ccc(cc1)F)[H] |
| SPLASH | splash10-000i-0190000000-2fc102038d165b1c69a1 |
| Source of Spectrum | F5-6-3620-4e-1 |
| Wiley ID | 1733682 |