Sample Description:

Molecular Formula: C10H8BrN Molecular Weight: 222.081 InChI= 1/C10H8BrN/c11-9-5-1-2-6-10(9)12-7-3-4-8-12/h1-8H IUPAC Name:  N-2-Bromophenylpyrrole PubChem: 2795554 Spectrometer: Bruker ARX 400 MHz Solvent: CDCl3 Provided by:  WebSpectra: Intermediate (2) Problem #5

$> cat proton.ll
7.5590  .25
7.5556  .25
7.5389  .25
7.5356  .25

7.2498  .2
7.2463  .2
7.2300  .2
7.2267  .2
7.2126  .2
7.2092  .2
7.2009  .2
7.1959  .2
7.1814  .2
7.1762  .2

7.1029  .125
7.0978  .125
7.0853  .125
7.0829  .125
7.0802  .125
7.0777  .125
7.0654  .125
7.0596  .125

6.7530  .5
6.7475  1
6.7422  .5

6.2206  .5
6.2151  1
6.2098  .5
			

$> cat carbon.ll
140.2973
133.6613
128.6513
128.1973
128.0393
122.0983
119.7343
109.0943
			

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: 0.993020 ( 2795554)    2: 0.991431 (  272435)    3: 0.985210 (  348404)
    4: 0.982368 (  642818)    5: 0.980986 (   97027)    6: 0.978797 (   75303)
    7: 0.977376 (  613569)    8: 0.937822 ( 2776245)    9: 0.934245 (  224396)
   10: 0.933116 ( 5249742)
			

Top 20 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 20.

 Best 20 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.974388 ( 1253250)    2: 0.957718 (  893416)    3: 0.957626 ( 3447792)
    4: 0.956739 ( 4715200)    5: 0.953223 ( 5370085)    6: 0.953148 (  520611)
    7: 0.952628 (  272428)    8: 0.952065 ( 2779962)    9: 0.949981 (  458867)
   10: 0.948233 (  728327)   11: 0.945063 (  272425)   12: 0.944963 (  147563)
   13: 0.944574 ( 8822869)   14: 0.944322 ( 2561693)   15: 0.943636 (  305809)
   16: 0.943633 (  420362)   17: 0.942604 (  626886)   18: 0.942435 ( 2117681)
   19: 0.942077 ( 4111328)   20: 0.941078 ( 2795554)
			

Comments:

The correct structure gets the top FindIt place for molecular formula and proton information.