479-92-5

異丙安替比林(479-92-5)質(zhì)譜(MS)

產(chǎn)品名稱:異丙安替比林

CAS:479-92-5

分子式:C14H18N2O

分子量: 230.31

InChI:InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3

InChIKey: PXWLVJLKJGVOKE-UHFFFAOYSA-N

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

Mass

MS-IW-3428          
4-isopropyl-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one
C14H18N2O           (Mass of molecular ion:    230)

   Source Temperature: 130 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      15.0       1.3
      27.0       1.4
      28.0       1.4
      29.0       1.2
      39.0       2.9
      41.0       3.8
      42.0       3.2
      43.0       1.3
      51.0       2.9
      53.0       1.9
      55.0       2.1
      56.0      21.2
      65.0       1.8
      66.0       1.1
      67.0       2.8
      77.0       9.1
      80.0       1.1
      81.0       2.5
      82.0       1.6
      91.0       1.0
      92.0       1.1
      93.0       1.2
      94.0       2.0
      95.0       1.6
      96.0       6.6
     100.0       1.8
     107.5       1.9
     115.0       1.8
     122.0       4.5
     138.0       3.3
     172.0       1.3
     185.0       1.1
     201.0       3.8
     202.0       1.4
     215.0     100.0
     216.0      14.9
     217.0       1.3
     229.0       1.7
     230.0      46.2
     231.0       7.7

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₄ H₁₈ N₂ O	0.037 g : 0.5 ml CDCl₃
4-isopropyl-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one

    Assign.     Shift(ppm)

      A             7.43
      B             7.41
      C             7.214
      D             2.951
      E             2.797
      F             2.178
      G             1.287

     Hz     ppm     Int.

   2973.14   7.440     31
   2967.29   7.425    689
   2964.48   7.418    232
   2963.38   7.415     86
   2962.04   7.412    182
   2890.75   7.234     31
   2888.06   7.227     43
   2884.77   7.219     60
   2882.08   7.212     54
   2879.27   7.205     47
   2876.46   7.198     33
   1179.32   2.951    990
   1125.00   2.815     56
   1118.04   2.798     76
   1110.96   2.780     59
    870.48   2.179   1000
    518.19   1.297    806
    511.11   1.279    807

in CDCl3