Sample Description:

Molecular Formula: C8H8O2 Molecular Weight: 136.148 InChI= 1/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3 IUPAC Name:  2-Methoxybenzaldehyde CAS Number: 135-02-4 PubChem: 8658 NMRShiftDB: 10024795 Spectrometer: Bruker ARX 400 MHz Solvent: CDCl3 Provided by:  WebSpectra: Beginning Problem #2

$> cat proton.ll
10.415  1.0
7.7648  0.2
7.7607  0.2
7.7456  0.2
7.7415  0.2
7.5015  0.2
7.4972  0.2
7.4793  0.2
7.4622  0.2
7.4579  0.2
7.2600  0.01
6.9659  0.5
6.9472  0.5
6.9302  0.5
6.9098  0.5
3.9832  3
3.8442  0.01
			

$> cat carbon.ll
189.498
161.605
135.775
128.130
124.570
120.368
111.459
55.3694
			

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: 0.976398 (    8658)    2: 0.969995 (   31244)    3: 0.968270 (   11569)
    4: 0.944991 (    8375)    5: 0.943442 (    8373)    6: 0.943217 (    8487)
    7: 0.942397 (    7150)    8: 0.940911 (  585875)    9: 0.940396 (    7469)
   10: 0.938634 (  585174)
			

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

The correct structure is at position 4.

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.949948 (10932831)    2: 0.941871 (   11569)    3: 0.938502 ( 6421237)
    4: 0.933740 (    8658)    5: 0.932620 ( 2759225)    6: 0.928751 (11240712)
    7: 0.927964 ( 2734366)    8: 0.926034 (  809424)    9: 0.923793 (10574049)
   10: 0.922903 ( 5172096)
			

Comments:

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