Sample Description:
 | | Molecular Formula: C6H10O4
Molecular Weight: 146.141
| InChI= |
1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/f/h7,9H
|
| IUPAC Name: |
Hexanedioic acid
|
CAS Number: 124-04-9
PubChem: 196
NMRShiftDB: 10005723
Spectrometer: 300 MHz
Solvent: CDCl3
|
| *.fid | np | nt | sw | rfp-rfl | ni | sw1 | rfp1-rfl1 | time |
 |
| proton | 8192 | 8 | 6024.11 | -1664.775 | | | | ? |
| carbon | 8192 | 328 | 20000.00 | -2132.120 | | | | ? |
1D Proton Spectrum:
1D Carbon Spectrum
(CDCl3 and DMSO-d6 Resonances Subtracted):
| |
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: 0.979151 ( 196) 2: 0.976010 ( 5251035) 3: 0.965704 (10057624)
4: 0.960160 (10080529) 5: 0.956025 ( 6326993) 6: 0.955958 (10582906)
7: 0.950649 (10953653) 8: 0.950076 ( 439307) 9: 0.947015 ( 12046)
10: 0.944542 (10888046)
Top
10
FindIt Molecular
Structures
Consistent With
Proton and Carbon
Resonances:
The correct structure is at position
1.
Best 10 structures in decreasing rating (structure ID shown in parentheses):
1: 0.962769 ( 196) 2: 0.961953 ( 12364) 3: 0.952246 ( 66117)
4: 0.947761 ( 230227) 5: 0.941448 ( 6913777) 6: 0.935800 ( 9794029)
7: 0.933238 ( 3958848) 8: 0.923656 ( 193914) 9: 0.923557 (10125048)
10: 0.923481 ( 450401)
Comments:
FindIt identifies the correct structure at the top place.
|