Sample Description:

Molecular Formula: C6H6BrN Molecular Weight: 172.023 InChI= 1/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2 IUPAC Name:  3-Bromoaniline CAS Number: 591-19-5 PubChem: 11562 NMRShiftDB: 20027693 Spectrometer: Bruker ARX 400 MHz Solvent: CDCl3 Provided by:  WebSpectra: Beginning Problem #14

$> cat proton.ll
7.2585  0.01
7.0262  0.25
7.0064  0.5
6.9865  0.25
6.8907  0.125
6.8884  0.125
6.8863  0.125
6.8841  0.125
6.8710  0.125
6.8687  0.125
6.8665  0.125
6.8643  0.125
6.8330  0.25
6.8279  0.25
6.8230  0.25
6.8025  0.25
6.5957  0.125
6.5935  0.125
6.5901  0.125
6.5880  0.125
6.5757  0.125
5.5735  0.125
5.5701  0.125
6.5678  0.125
3.6464  2
			

$> cat carbon.ll
147.725
130.521
123.053
122.911
117.689
113.544
			

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: 0.964989 (   11562)    2: 0.957338 (   11992)    3: 0.955788 (    7807)
    4: 0.886962 (  564209)    5: 0.885057 (  642799)    6: 0.879707 (  245934)
    7: 0.829552 (   79205)    8: 0.814894 ( 2762835)    9: 0.813801 ( 2734087)
   10: 0.811878 ( 1201003)
			

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: 0.947041 (10165611)    2: 0.932796 (   11562)    3: 0.930634 (   97198)
    4: 0.925055 (  241631)    5: 0.917633 ( 6199937)    6: 0.916102 (   46852)
    7: 0.913547 (    9964)    8: 0.912858 (   10841)    9: 0.911846 ( 6331949)
   10: 0.910151 (11150367)
			

Comments:

The correct structure obtains top 10 FindIt positions in both cases.