| SpectraBase Spectrum ID |
1AWbw99em7X |
| Name |
Brallobarbitone-permethylated |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
314.026605348 u |
| Formula |
C12H15BrN2O3 |
| InChI |
InChI=1S/C12H15BrN2O3/c1-5-6-12(7-8(2)13)9(16)14(3)11(18)15(4)10(12)17/h5H,1-2,6-7H2,3-4H3 |
| InChIKey |
LJXVFWSDWWSWQD-UHFFFAOYSA-N |
| Molecular Weight |
315.167 g/mol |
| SMILES |
C1(=O)C(C(=O)N(C(N1C)=O)C)(CC(Br)=C)CC=C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.929111 |
