p-Anisic Acid
NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C8H8O3
Molecular Weight: 152.147
InChI= 1/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H
IUPAC Name:  4-Methoxybenzoic acid
CAS Number: 100-09-4
PubChem: 7478
NMRShiftDB: 10024826
Spectrometer: 300 MHz
Solvent: CDCl3
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton819286024.11-1665.313?
carbon819220820000.00-2138.085?


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum (Deuterated Solvent Resonances Subtracted):

1D Carbon Spectrum


 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

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

The correct structure is at position 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.971113 (   14530)    2: 0.970886 (    7478)    3: 0.968203 (    7456)
    4: 0.965810 (    4133)    5: 0.964963 (   11370)    6: 0.963916 (   11461)
    7: 0.963477 ( 2755139)    8: 0.961511 (  439776)    9: 0.961451 (   88068)
   10: 0.949280 (   10279)
			

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

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.953375 (    7478)    2: 0.947960 (   70325)    3: 0.946035 (  259096)
    4: 0.944968 (11469793)    5: 0.940375 (11401089)    6: 0.939430 (   87949)
    7: 0.939115 (    7456)    8: 0.938985 (11383717)    9: 0.934746 ( 5361931)
   10: 0.934746 ( 6535993)
			

Comments:

FindIt identifies the correct structure at its top position for proton and carbon analysis results.


© 1999-2015 ScienceSoft, LLC. All Rights Reserved. ScienceSoft Site Map