| SpectraBase Compound ID | IlthGKMbOgf |
|---|---|
| InChI | InChI=1S/C18H14Cl2N4S/c1-25-10-17-23-22-16-9-21-18(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)24(16)17/h2-8H,9-10H2,1H3 |
| InChIKey | QNEZWXSZZOHQDA-UHFFFAOYSA-N |
| Mol Weight | 389.3 g/mol |
| Molecular Formula | C18H14Cl2N4S |
| Exact Mass | 388.031623 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 46bnRLjuX83 |
|---|---|
| Name | Merazolam |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 388.031623041 u |
| Formula | C18H14Cl2N4S |
| InChI | InChI=1S/C18H14Cl2N4S/c1-25-10-17-23-22-16-9-21-18(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)24(16)17/h2-8H,9-10H2,1H3 |
| InChIKey | QNEZWXSZZOHQDA-UHFFFAOYSA-N |
| Molecular Weight | 389.304 g/mol |
| SMILES | CSCC=1N2C(CN=C(C=3C2=CC=C(C3)Cl)C2=C(C=CC=C2)Cl)=NN1 |