89-25-8

依達拉奉(89-25-8)質(zhì)譜(MS)

產(chǎn)品名稱:依達拉奉

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

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

¹H NMR	399.65 MHz
C₁₀ H₁₀ N₂ O	0.041 g : 0.5 ml DMSO-d₆
3-methyl-1-phenyl-5-pyrazolone

    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