對(duì)呱嗪苯乙酰(51639-48-6)質(zhì)譜(MS)

產(chǎn)品名稱:對(duì)呱嗪苯乙酰

CAS:51639-48-6

分子式:C12H16N2O

分子量: 204.27

InChI:InChI=1S/C12H16N2O/c1-10(15)11-2-4-12(5-3-11)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3

InChIKey: KPXVKKBJROCIJB-UHFFFAOYSA-N

Smiles:C(=O)(C1=CC=C(N2CCNCC2)C=C1)C

Mass

MS-NW-7350          
4'-(1-piperazinyl)acetophenone
C12H16N2O           (Mass of molecular ion:    204)

   Source Temperature: 150 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      28.0       2.2
      29.0       2.2
      30.0       1.5
      42.0       1.6
      43.0       3.6
      50.0       1.0
      51.0       1.6
      56.0       6.1
      57.0       3.4
      76.0       1.5
      77.0       3.8
      78.0       1.5
      90.0       1.0
      91.0       1.6
     102.0       1.3
     104.0       2.4
     105.0       1.7
     118.0       1.6
     119.0       2.6
     120.0       1.1
     132.0      10.9
     133.0       2.3
     146.0       1.2
     147.0       1.1
     148.0       2.1
     162.0     100.0
     163.0      11.8
     189.0       1.7
     203.0       1.3
     204.0      35.5
     205.0       5.1

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₂ H₁₆ N₂ O	0.042 g : 0.5 ml CDCl₃
4'-(1-piperazinyl)acetophenone

    Assign.     Shift(ppm)

      A             7.860
      B             6.856
      C     *1      3.292
      D     *1      3.010
      E             2.507
      F             2.08
     
     F CONTAINS H2O IN SOLVENT.
     ASSIGNED BY C-H COSY.

     Hz     ppm     Int.

    709.00   7.917    158
    706.88   7.893     50
    702.00   7.839     51
    699.81   7.814    190
    618.31   6.904    149
    616.13   6.880     46
    611.38   6.827     41
    609.13   6.802    120
    301.13   3.363     64
    297.44   3.322    118
    294.13   3.285    101
    291.75   3.258    110
    290.31   3.242    100
    274.81   3.069     90
    273.44   3.054    106
    271.13   3.028    101
    267.69   2.989    117
    264.06   2.949     68
    263.50   2.943     65
    224.63   2.509   1000
    186.13   2.079    208

in CDCl3