Chlormequat chloride(999-81-5) Raman

Product NameChlormequat chloride

CAS 999-81-5

Molecular FormulaC5H13Cl2N

Molecular Weight158.07

InChIInChI=1S/C5H13ClN.ClH/c1-7(2,3)5-4-6;/h4-5H2,1-3H3;1H/q+1;/p-1

InChIKey UHZZMRAGKVHANO-UHFFFAOYSA-M

Smiles[N+](CCCl)(C)(C)C.[Cl-]

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Mass

MS-NW-0375          
(2-chloroethyl)trimethylammonium chloride
C5H13Cl2N           (Mass of molecular ion:    157)

   Source Temperature: 200 °C
   Sample Temperature: 280 °C
   Direct, 75 eV

      14.0       1.5
      15.0      19.4
      18.0       2.5
      26.0       1.6
      27.0       6.4
      28.0       8.4
      29.0       3.1
      30.0       9.4
      35.0       4.2
      36.0      26.1
      37.0       1.2
      38.0       8.5
      39.0       1.2
      40.0       1.7
      41.0       3.7
      42.0      27.2
      43.0      16.0
      44.0      21.4
      45.0       7.5
      47.0       3.9
      48.0       1.8
      49.0       5.7
      50.0      63.1
      51.0       2.0
      52.0      20.6
      54.0       1.8
      55.0       3.1
      56.0      11.8
      57.0       5.9
      58.0     100.0
      59.0       7.8
      63.0       2.2
      70.0       8.6
      71.0      13.1
      72.0       6.3
      82.0       1.9
      97.0       1.5
     106.0       1.7
     107.0       4.7
     109.0       1.5
     113.0       1.8
     114.0       4.5

400 MHz in D2O

¹H NMR	399.65 MHz
C₅ H₁₃ Cl₂ N	0.037 g : 0.5 ml D₂O
(2-chloroethyl)trimethylammonium chloride

    Assign.     Shift(ppm)

      A             4.044
      B             3.812
      C             3.243

     Hz     ppm     Int.

   1622.92   4.061     29
   1621.46   4.058     26
   1616.58   4.045     61
   1611.33   4.032     32
   1610.11   4.029     35
   1529.66   3.828     75
   1523.19   3.812    124
   1516.72   3.796     55
   1296.26   3.244   1000

in D2O