Sample Description:

Molecular Formula: C6H4BrI Molecular Weight: 282.904 InChI= 1/C6H4BrI/c7-5-3-1-2-4-6(5)8/h1-4H IUPAC Name:  1-Bromo-2-iodobenzene CAS Number: 583-55-1 PubChem: 11415 NMRShiftDB: 20028167 Spectrometer: Bruker ARX 400 MHz Solvent: CDCl3 Provided by:  WebSpectra: Beginning Problem #4

$> cat proton.ll
7.6698  0.25
7.6659  0.25
7.6500  0.25
7.6461  0.25
7.4321  0.25
7.4283  0.25
7.4185  0.25
7.4121  0.25
7.0213  0.125
7.0174  0.125
7.0028  0.25
7.0014  0.25
6.9829  0.125
6.9790  0.125
6.8108  0.125
6.8070  0.125
6.7911  0.25
6.7793  0.25
6.7726  0.125
6.7688  0.125
			

$> cat carbon.ll
140.259
132.686
129.663
129.377
128.329
101.183
			

Automated VerifyIt Proton Assignments:

Automated VerifyIt Carbon Assignments:

Top 3 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1. (Only 3 structures are consistent with the molecular formula.)

 Best 3 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.987234 (   11415)    2: 0.985328 (   11561)    3: 0.983116 (   11522)
			

Top 10 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 1.

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.984678 (   11415)    2: 0.963048 (  223157)    3: 0.962224 (  238444)
    4: 0.955365 ( 5323620)    5: 0.952681 (   78391)    6: 0.950279 (  286896)
    7: 0.949902 (  238344)    8: 0.949600 (  427890)    9: 0.949247 (    8268)
   10: 0.948874 (  640468)
			

Comments:

The correct structure gets the top FindIt place.