Sample Description:

Molecular Formula: C7H7NO2 Molecular Weight: 137.136 InChI= 1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) IUPAC Name:  2-Aminobenzoic acid CAS Number: 118-92-3 PubChem: 227 NMRShiftDB: 10008784 Spectrometer: Bruker ARX 400 MHz Solvent: CDCl3 Provided by:  WebSpectra: Beginning Problem #29

$> cat proton.ll
7.7206  .25
7.7166  .25
7.7005  .25
7.6965  .25

7.2329  .14
7.2288  .14
7.2154  .14
7.2118  .14
7.2080  .14
7.1946  .14
7.1905  .14

6.7582  .25
6.7563  .25
6.7375  .25
6.7355  .25

6.5222  .17
6.5195  .17
6.5045  .17
6.5021  .17
6.4847  .17
6.4820  .17

2.5086  .1
2.5042  .1
2.4999  .1
			

$> cat carbon.ll
169.7205
151.6085
133.8305
131.2845
116.4455
114.7005
109.7235
			

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: 0.960089 (     227)    2: 0.956988 (   65052)    3: 0.956363 (    5147)
    4: 0.956058 (     978)    5: 0.955677 (   27565)    6: 0.954668 (    7419)
    7: 0.950545 (  342403)    8: 0.937927 ( 3734162)    9: 0.934623 (   12169)
   10: 0.934320 ( 5324608)
			

Top 30 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 22.

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.951520 (  392122)    2: 0.944095 (  605564)    3: 0.939674 ( 1515256)
    4: 0.938969 (   93098)    5: 0.938112 (  139385)    6: 0.937793 (   12476)
    7: 0.937575 (   17154)    8: 0.936253 (  459111)    9: 0.936203 ( 3622094)
   10: 0.933489 (   66646)   11: 0.930776 ( 1754632)   12: 0.930554 ( 6347311)
   13: 0.930369 ( 2775130)   14: 0.929719 (  456718)   15: 0.929053 (   75071)
   16: 0.925822 ( 1540727)   17: 0.925363 ( 5356642)   18: 0.923439 (  542113)
   19: 0.923256 (   88691)   20: 0.922858 (  200623)   21: 0.922126 ( 2064102)
   22: 0.921893 (     227)   23: 0.921611 ( 6235459)   24: 0.921488 ( 3641571)
   25: 0.921005 (   80807)   26: 0.920908 (   64948)   27: 0.920477 (   79858)
   28: 0.920329 (   16475)   29: 0.918951 (  432298)   30: 0.918924 (   37879)
			

Comments:

Hetero-atom protons tend to rapidly exchange and NMRgraph does not predict them and FindIt does not depend on them. The CID 392122 dimer obtains spot one using the proton and carbon analysis results. A specified molecular weight range or the molecular formula would rule out such misinterpretations.