| SpectraBase Spectrum ID |
B5fLoTaBpYR |
| Name |
3,3',5,5'-Tetramethoxy-2,2',4,4',6,6'-hexanitro-biphenyl |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
544.030978314 u |
| Formula |
C16H12N6O16 |
| InChI |
InChI=1S/C16H12N6O16/c1-35-13-7(17(23)24)5(8(18(25)26)14(36-2)11(13)21(31)32)6-9(19(27)28)15(37-3)12(22(33)34)16(38-4)10(6)20(29)30/h1-4H3 |
| InChIKey |
XKZBJKDOQPLSQH-UHFFFAOYSA-N |
| Molecular Weight |
544.298 g/mol |
| SMILES |
C1(=C(C(N(=O)=O)=C(C(=C1OC)N(=O)=O)OC)C1=C(C(OC)=C(C(=C1N(=O)=O)OC)N(=O)=O)N(=O)=O)N(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.91293 |
