Sample Description:

Molecular Formula: C7H7BrO Molecular Weight: 187.034 InChI= 1/C7H7BrO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3 IUPAC Name:  2-Bromomethoxybenzene CAS Number: 578-57-4 PubChem: 11358 NMRShiftDB: 10008804 Spectrometer: Bruker ARX 400 MHz Solvent: CDCl3 Provided by:  WebSpectra: Beginning Problem #26

$> cat proton.ll
7.5526  .25
7.5485  .25
7.5330  .25
7.5289  .25

7.2801  .13
7.2760  .13
7.2615  .13
7.2595  .13
7.2575  .13
7.2554  .13
7.2409  .13
7.2369  .13

6.8863  .18
6.8829  .18
6.8657  .18
6.8623  .18
6.8504  .18
6.8469  .18
6.8317  .18
6.8310  .18
6.8281  .18
6.8122  .18
6.8087  .18

3.8519  3				
			

$> cat carbon.ll
155.5455
133.0105
128.3055
121.5135
111.7245
111.3325
55.7947			
			

Automated VerifyIt Proton Assignments:

Automated VerifyIt Carbon Assignments:

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

The correct structure is at position 1.

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.994367 (   11358)    2: 0.991199 (    7730)    3: 0.985395 (   16971)
    4: 0.942714 (11171430)    5: 0.938566 (   16896)    6: 0.937678 (  265090)
    7: 0.936843 (11095329)    8: 0.935916 (  228638)    9: 0.934804 (   72857)
   10: 0.933890 (10307913)
			

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

The correct structure is at position 2.

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.973185 (  611816)    2: 0.964640 (   11358)    3: 0.952312 (  250997)
    4: 0.948967 (  517936)    5: 0.947915 (  414718)    6: 0.947553 (   30113)
    7: 0.946997 ( 8501044)    8: 0.946035 (  618860)    9: 0.945685 (   79443)
   10: 0.945488 ( 3582187)
			

Comments:

The top structure for molecular formula and proton results is the correct one.