Sample Description:
 | | Molecular Formula: C8H8O
Molecular Weight: 120.149
| InChI= |
1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
|
| IUPAC Name: |
1-Phenylethanone
|
CAS Number: 98-86-2
PubChem: 7410
NMRShiftDB: 10008725
Spectrometer: 300 MHz
Solvent: CDCl3
|
| *.fid | np | nt | sw | rfp-rfl | ni | sw1 | rfp1-rfl1 | time |
 |
| proton | 16384 | 8 | 6024.11 | -1656.709 | | | | ? |
| carbon | 16384 | 208 | 20000.00 | -2108.566 | | | | ? |
1D Proton Spectrum:
1D Carbon Spectrum
(Deuterated and Undeuterated Solvent Resonances Subtracted):
| |
Automated VerifyIt Proton Assignments:
 | |
Automated VerifyIt Carbon Assignments:
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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: 0.950235 ( 7410) 2: 0.922735 ( 10722) 3: 0.921031 ( 12105)
4: 0.918368 ( 7725) 5: 0.908137 ( 141493) 6: 0.900364 (11007879)
7: 0.886830 (10678222) 8: 0.883342 ( 562415) 9: 0.874958 ( 7276)
10: 0.868033 (11789190)
Top
10
FindIt Molecular
Structures
Consistent With
Proton and Carbon
Resonances:
The correct structure is at position
5.
Best 10 structures in decreasing rating (structure ID shown in parentheses):
1: 0.961119 ( 3702122) 2: 0.957305 ( 224262) 3: 0.952275 ( 279180)
4: 0.944513 ( 4325139) 5: 0.942052 ( 7410) 6: 0.926094 ( 74065)
7: 0.926083 (10464986) 8: 0.923521 ( 737209) 9: 0.922713 ( 112749)
10: 0.917181 ( 150642)
Comments:
FindIt identifies the correct structure at its top place for molecular formula and proton resonances.
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