| SpectraBase Compound ID | CPDtqGbVYg0 |
|---|---|
| InChI | InChI=1S/C14H9BrN2O6/c15-13-4-2-1-3-9(13)8-23-14(18)10-5-11(16(19)20)7-12(6-10)17(21)22/h1-7H,8H2 |
| InChIKey | CIJWTVQRDVHOMF-UHFFFAOYSA-N |
| Mol Weight | 381.14 g/mol |
| Molecular Formula | C14H9BrN2O6 |
| Exact Mass | 379.964399 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | J9Wcb9oRXxb |
|---|---|
| Name | Benzoic acid, 3,5-dinitro-, 2-bromobenzyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 379.964399012 u |
| Formula | C14H9BrN2O6 |
| InChI | InChI=1S/C14H9BrN2O6/c15-13-4-2-1-3-9(13)8-23-14(18)10-5-11(16(19)20)7-12(6-10)17(21)22/h1-7H,8H2 |
| InChIKey | CIJWTVQRDVHOMF-UHFFFAOYSA-N |
| Molecular Weight | 381.138 g/mol |
| SMILES | C1=CC=C(C(=C1)Br)COC(C1=CC(N(=O)=O)=CC(N(=O)=O)=C1)=O |