| SpectraBase Spectrum ID |
1ZsuNDuHLH2 |
| Name |
2-[alpha-(2,4,6-Trinitrophenyl)phenacyl]isoquinolinium picrate |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
687.083348241 u |
| Formula |
C29H17N7O14 |
| InChI |
InChI=1S/C23H15N4O7.C6H3N3O7/c28-23(16-7-2-1-3-8-16)22(24-11-10-15-6-4-5-9-17(15)14-24)21-19(26(31)32)12-18(25(29)30)13-20(21)27(33)34;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-14,22H;1-2,10H/q+1;/p-1 |
| InChIKey |
KOFTYHJBACEZPI-UHFFFAOYSA-M |
| Molecular Weight |
687.490 g/mol |
| SMILES |
N(=O)(=O)C1=C(C(=CC(=C1)N(=O)=O)N(=O)=O)C(C(=O)C1=CC=CC=C1)[N+]1=CC2=C(C=CC=C2)C=C1.N(=O)(=O)C=1C=C(C(=C(C1)N(=O)=O)[O-])N(=O)=O |
![2-[alpha-(2,4,6-Trinitrophenyl)phenacyl]isoquinolinium picrate](/api/spectrum/1ZsuNDuHLH2/structure.png?h=300&w=458 "2-[alpha-(2,4,6-Trinitrophenyl)phenacyl]isoquinolinium picrate")
