| SpectraBase Spectrum ID |
7QnMYfxZxg5 |
| Name |
3-((2-Amino-2-oxoethyl)thio)-1,4,5-trimethyl-1H-1,2,4-triazol-4-ium benzoate |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
322.109961627 u |
| Formula |
C14H18N4O3S |
| InChI |
InChI=1S/C7H12N4OS.C7H6O2/c1-5-10(2)7(9-11(5)3)13-4-6(8)12;8-7(9)6-4-2-1-3-5-6/h4H2,1-3H3,(H-,8,12);1-5H,(H,8,9) |
| InChIKey |
AIPDOBPYVFMCNN-UHFFFAOYSA-N |
| Molecular Weight |
322.383 g/mol |
| SMILES |
C([O-])(=O)C1=CC=CC=C1.CC1=[N+](C)C(SCC(N)=O)=NN1C |
