Sample Description:

Molecular Formula: C3H4O Molecular Weight: 56.063 InChI= 1/C3H4O/c1-2-3-4/h2-3H,1H2 IUPAC Name:  Prop-2-enal CAS Number: 107-02-8 PubChem: 7847 NMRShiftDB: 9675 Spectrometer: Bruker ARX 400 MHz Solvent: CDCl3 Provided by:  WebSpectra: Intermediate (1) Problem #1

$> cat proton.ll
9.5436  .25
9.5425  .25
9.5273  .25
9.5253  .25

6.4694  .2
6.4648  .2
6.4476  .2
6.4460  .2
6.4423  .2

6.3777  .17
6.3599  .17
6.3377  .17
6.3348  .17
6.3169  .17
6.3117  .17
6.2949  .17
6.2876  .17
6.2840  .17
6.2819  .17
6.2450  .17
6.2412  .17
			

$> cat carbon.ll
194.334
138.332
137.783
			

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: 0.989036 (    7858)    2: 0.941692 (   10423)    3: 0.906803 (    7861)
    4: 0.882742 (  141483)    5: 0.864992 ( 5463330)    6: 0.864992 ( 5463331)
    7: 0.825527 (  123361)    8: 0.809202 (    6378)    9: 0.774195 (     180)
   10: 0.770426 (     527)
			

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

The correct structure is at position 3.

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.966968 (11469380)    2: 0.962106 ( 9877360)    3: 0.955851 (    7858)
    4: 0.924489 (11309486)    5: 0.902843 (  151312)    6: 0.900987 ( 3015210)
    7: 0.899218 (  146471)    8: 0.895141 ( 6327420)    9: 0.892821 (   17238)
   10: 0.892697 (   81921)
			

Comments:

The top FindIt structure for molecular formula and proton results is the correct one. Using the carbon spectrum instead of the molecular formula identifies molecules with non-carbon groups attached to the oxygen.