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89-25-8

依达拉奉(89-25-8)质谱(MS)

产品名称:依达拉奉

CAS:89-25-8

分子式:C10H10N2O

分子量: 174.2

InChI:InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3

InChIKey: QELUYTUMUWHWMC-UHFFFAOYSA-N

Smiles:N1=C(C)CC(=O)N1C1=CC=CC=C1

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    Mass

    MS-NW-0678          
    3-methyl-1-phenyl-5-pyrazolone
    C10H10N2O           (Mass of molecular ion:    174)
    

       Source Temperature: 170 °C
       Sample Temperature: 120 °C
       Direct, 75 eV
    

          15.0       1.1
          18.0       2.1
          27.0       2.6
          28.0       2.1
          37.0       1.1
          38.0       2.9
          39.0      10.0
          40.0       2.8
          41.0      10.0
          42.0       2.4
          50.0       3.2
          51.0      12.6
          52.0       2.7
          54.0       2.8
          55.0       1.1
          63.0       4.9
          64.0      11.0
          65.0       4.0
          69.0       3.9
          76.0       1.2
          77.0      65.2
          78.0       8.2
          82.0       1.0
          87.0       3.0
          90.0       1.1
          91.0      70.7
          92.0       6.6
          93.0       1.7
         104.0       1.8
         105.0      30.8
         106.0       2.7
         132.0      12.1
         133.0       1.4
         145.0       3.9
         146.0       1.9
         174.0     100.0
         175.0      11.8
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C10 H10 N2 O 0.041 g : 0.5 ml DMSO-d6
    3-methyl-1-phenyl-5-pyrazolone
    ChemicalStructure
        Assign.     Shift(ppm)
    A 11.47 B 7.728 C 7.416 D 7.201 E 5.363 F 3.687 G 3.124 KETO-ENOL TAUTOMERS

         Hz     ppm     Int.
    

       4583.19  11.469     44
       3092.95   7.740    244
       3084.71   7.719    269
       2972.43   7.438    211
       2964.18   7.417    346
       2956.49   7.398    240
       2885.24   7.220     88
       2877.91   7.202    147
       2870.59   7.183     75
       2143.60   5.364    159
       1473.76   3.688     30
        849.16   2.125   1000
    

in CDCl3

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KBr disc

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nujol mull

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