| SpectraBase Spectrum ID |
8m92Z0UHtu6 |
| Name |
6-{[2-(p-Chlorophenyl)-N-cyanoacetimidoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3,2,0]heptane-2-carboxylic acid, compound with diethylamine(1:1) |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
465.160138653 u |
| Formula |
C21H28ClN5O3S |
| InChI |
InChI=1S/C17H17ClN4O3S.C4H11N/c1-17(2)13(16(24)25)22-14(23)12(15(22)26-17)21-11(20-8-19)7-9-3-5-10(18)6-4-9;1-3-5-4-2/h3-6,12-13,15H,7H2,1-2H3,(H,20,21)(H,24,25);5H,3-4H2,1-2H3/t12-,13+,15-;/m1./s1 |
| InChIKey |
GFGSLZSLKYQYBK-ZCGPAKHCSA-N |
| Molecular Weight |
466.000 g/mol |
| SMILES |
N([C@@]1(C(N2[C@@]1(SC([C@@]2(C(=O)O)[H])(C)C)[H])=O)[H])\C(=N/C#N)CC=1C=CC(=CC1)Cl.N(CC)CC |
| Spectrum/Structure Validation Score (Raman) |
0.844795 |
![6-{[2-(p-chlorophenyl)-N-cyanoacetimidoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3,2,0]heptane-2-carboxylic acid, compound with diethylamine(1:1)](/api/spectrum/8m92Z0UHtu6/structure.png?h=300&w=458 "6-{[2-(p-chlorophenyl)-N-cyanoacetimidoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3,2,0]heptane-2-carboxylic acid, compound with diethylamine(1:1)")
