13078-13-2

1-(3-甲基苯基)哌嗪二盐酸盐(13078-13-2)核磁图(¹³CNMR)

产品名称:1-(3-甲基苯基)哌嗪二盐酸盐

CAS:13078-13-2

分子式:C11H16N2.2ClH

分子量: 249.18

InChI:InChI=1S/C11H16N2.2ClH/c1-10-3-2-4-11(9-10)13-7-5-12-6-8-13;;/h2-4,9,12H,5-8H2,1H3;2*1H

InChIKey: QJNWTYUDISMTMR-UHFFFAOYSA-N

Smiles:C1(=CC=CC(C)=C1)N1CCNCC1.Cl.Cl

Mass

MS-IW-2178          
1-(m-tolyl)piperazine dihydrochloride
C11H16N2 2HCl       (Mass of molecular ion:    176)

   Source Temperature: 150 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      17.0       1.8
      18.0       8.2
      27.0       2.0
      28.0       5.8
      29.0       4.9
      30.0       3.6
      35.0       3.4
      36.0      21.1
      37.0       1.2
      38.0       6.8
      39.0       3.5
      41.0       2.3
      42.0       3.2
      51.0       2.1
      52.0       1.0
      56.0       9.8
      57.0       5.0
      63.0       2.3
      65.0       6.8
      77.0       2.5
      78.0       1.1
      88.0       1.2
      89.0       2.1
      90.0       1.4
      91.0      15.0
      92.0       2.2
     105.0       3.7
     117.0       1.1
     118.0       9.1
     119.0      13.8
     120.0       6.7
     121.0       1.7
     132.0       1.1
     134.0     100.0
     135.0      10.3
     146.0       1.3
     175.0       1.3
     176.0      29.6
     177.0       3.8

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₁ H₁₆ N₂	0.035 g : 0.5 ml DMSO-d₆
1-(m-tolyl)piperazine dihydrochloride

    Assign.     Shift(ppm)

      A             9.83
      B             7.245
      C             7.05
      D             7.021
      E             6.878
      F             6.10
      G             3.546
      J             3.321
      K             2.298

     Hz     ppm     Int.

   3929.60   9.833     90
   2903.90   7.267     94
   2895.97   7.247    187
   2888.18   7.227    124
   2819.21   7.055    175
   2810.21   7.032    111
   2802.12   7.012     88
   2752.69   6.888    129
   2745.21   6.870    117
   2438.81   6.103    221
   1422.42   3.560    239
   1417.69   3.548    340
   1412.35   3.534    284
   1327.51   3.322    264
    918.73   2.299   1000

in DMSO-d6