119-52-8

茴香偶姻(119-52-8)質(zhì)譜(MS)

產(chǎn)品名稱:茴香偶姻

CAS:119-52-8

分子式:C16H16O4

分子量: 272.3

InChI:InChI=1S/C16H16O4/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10,15,17H,1-2H3

InChIKey: LRRQSCPPOIUNGX-UHFFFAOYSA-N

Smiles:C(=O)(C1=CC=C(OC)C=C1)C(O)C1=CC=C(OC)C=C1

Mass

MS-NW-7099          
p-anisoin
C16H16O4            (Mass of molecular ion:    272)

   Source Temperature: 200 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      39.0       1.9
      50.0       1.2
      51.0       1.9
      63.0       2.4
      64.0       3.7
      65.0       2.2
      66.0       3.0
      76.0       1.1
      77.0      15.9
      78.0       2.2
      79.0       1.6
      92.0       7.0
      94.0       6.9
     107.0       5.0
     108.0       1.1
     109.0      12.1
     135.0      60.2
     136.0       8.5
     137.0     100.0
     138.0       8.8
     272.0       3.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₆ H₁₆ O₄	0.040 g : 0.5 ml CDCl₃
p-anisoin

    Assign.     Shift(ppm)

      A             7.893
      B             7.245
      C             6.847
      D             6.836
      E             5.85
      F             4.60
      G     *1      3.797
      J     *1      3.736

     Hz     ppm     Int.

   3162.35   7.913     30
   3159.42   7.906    232
   3157.35   7.901     72
   3152.47   7.889     72
   3150.39   7.883    247
   3147.46   7.876     36
   2900.39   7.258    208
   2898.32   7.253     68
   2893.80   7.241     68
   2891.60   7.236    230
   2888.55   7.228     32
   2744.26   6.867     32
   2741.21   6.860    238
   2739.26   6.855     97
   2736.21   6.847    238
   2734.25   6.842    135
   2732.18   6.837    242
   2729.49   6.830     95
   2727.54   6.825    221
   2724.37   6.817     33
   2337.52   5.849     65
   2337.28   5.849     65
   1517.58   3.798    951
   1493.41   3.737   1000

in CDCl3