Adrenalone hydrochloride(62-13-5) MS

Product NameAdrenalone hydrochloride

CAS 62-13-5

Molecular FormulaC9H12ClNO3

Molecular Weight217.65

InChIInChI=1S/C9H11NO3.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,10-12H,5H2,1H3;1H

InChIKey CSRRBDMYOUQTCO-UHFFFAOYSA-N

SmilesC1(C(=O)CNC)=CC=C(O)C(O)=C1.Cl

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Mass

MS-IW-4078          
3',4'-dihydroxy-2-(methylamino)acetophenone hydrochloride
C9H11NO3 HCl        (Mass of molecular ion:    181)

   Source Temperature: 150 °C
   Sample Temperature: 100 °C
   Direct, 75 eV

      17.0       1.6
      18.0       9.3
      27.0       1.9
      28.0       3.9
      30.0       1.2
      35.0       3.1
      36.0      40.2
      37.0       1.0
      38.0      13.1
      39.0       1.1
      42.0       4.8
      43.0       2.7
      44.0     100.0
      45.0       4.4
      51.0       2.0
      52.0       1.2
      53.0       2.2
      55.0       2.0
      63.0       1.7
      81.0       3.1
     109.0       5.7
     110.0       2.2
     123.0       1.6
     137.0      12.2
     138.0       1.2
     152.0      27.6
     153.0       2.4
     181.0       4.3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₉ H₁₁ N O₃	0.038 g : 0.5 ml DMSO-d₆
3',4'-dihydroxy-2-(methylamino)acetophenone hydrochloride

    Assign.     Shift(ppm)

      A     *1     10.
      B     *1      9.7
      C             9.2
      D             7.421
      E             7.385
      F             6.964
      G             4.607
      J             2.619

     Hz     ppm     Int.

   3670.66   9.185     23
   2967.11   7.425    233
   2964.92   7.419    297
   2956.86   7.399    148
   2954.66   7.394    100
   2948.61   7.378    148
   2946.42   7.373    121
   2787.24   6.975    262
   2779.00   6.954    250
   1841.56   4.608    459
   1047.16   2.621   1000
   1035.44   2.591     21

in DMSO-d6