SpectraBase Spectrum ID |
9AMrqIl6HvT |
Name |
3-Pyrazolin-4-carboxaldehyde, 2,3-dimethyl-5-oxo-1-phenyl-, 4-thiosemicarbazide |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
289.099731296 u |
Formula |
C13H15N5OS |
InChI |
InChI=1S/C13H15N5OS/c1-9-11(8-15-16-13(14)20)12(19)18(17(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H3,14,16,20)/b15-8+ |
InChIKey |
VFOGUHADTUZDBY-OVCLIPMQSA-N |
SMILES |
C1(C(=C(C)N(N1C1=CC=CC=C1)C)\C=N\NC(=S)N)=O |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.879567 |