1910-42-5

甲基紫精(1910-42-5)质谱(MS)

产品名称:甲基紫精

CAS:1910-42-5

分子式:C12H14Cl2N2

分子量: 257.16

InChI:InChI=1S/C12H14N2.2ClH/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2

InChIKey: FIKAKWIAUPDISJ-UHFFFAOYSA-L

Smiles:C1(C=C[N+](C)=CC=1)C1C=C[N+](C)=CC=1.[Cl-].[Cl-]

¹HNMR

¹³CNMR

IR1

Mass

MS-NW-1950          
1,1'-dimethyl-4,4'-bipyridinium dichloride
C12H14Cl2N2 3H2O    (Mass of molecular ion:    256)

   Source Temperature: 210 °C
   Sample Temperature: 230 °C
   Direct, 75 eV

      15.0      11.7
      18.0       2.0
      26.0       1.9
      28.0       2.1
      35.0       1.5
      36.0       9.7
      38.0       3.1
      39.0       1.9
      47.0       2.0
      48.0       1.1
      49.0       3.3
      50.0      43.1
      51.0      11.1
      52.0      13.1
      62.0       1.5
      63.0       3.8
      74.0       2.4
      75.0       4.6
      76.0       6.8
      77.0       3.3
      78.0       5.0
      79.0       2.4
      89.0       1.7
      93.0       1.1
     101.0       3.8
     102.0       7.1
     103.0       6.9
     104.0       1.6
     116.0       4.6
     127.0       1.0
     128.0       8.6
     129.0       9.6
     130.0       5.0
     155.0      33.2
     156.0     100.0
     157.0      11.6
     170.0       1.6
     171.0      10.6
     172.0       1.5
     186.0       3.1

400 MHz in D2O

¹H NMR	399.65 MHz
C₁₂ H₁₄ Cl₂ N₂	0.031 g : 0.5 ml D₂O
1,1'-dimethyl-4,4'-bipyridinium dichloride

    Assign.     Shift(ppm)

      A             9.099
      B             8.576
      C             4.550

     Hz     ppm     Int.

   3639.89   9.108    242
   3633.06   9.091    259
   3430.66   8.585    201
   3423.83   8.568    191
   1818.60   4.551   1000

in D2O

KBr disc