Atenolol(29122-68-7) IR2

Product NameAtenolol

CAS 29122-68-7

Molecular FormulaC14H22N2O3

Molecular Weight266.34

InChIInChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)

InChIKey METKIMKYRPQLGS-UHFFFAOYSA-N

SmilesC1(CC(N)=O)=CC=C(OCC(O)CNC(C)C)C=C1

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Atenolol(29122-68-7) IR2
Mass

MS-IW-9305          
(p-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide
C14H22N2O3          (Mass of molecular ion:    266)

   Source Temperature: 160 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      18.0       1.3
      27.0       1.6
      28.0       2.6
      30.0      30.9
      39.0       1.1
      41.0       3.1
      42.0       1.8
      43.0       4.8
      44.0       3.0
      56.0       7.3
      57.0       2.8
      58.0       2.4
      60.0       1.4
      70.0       1.4
      71.0       1.3
      72.0     100.0
      73.0       4.8
      77.0       1.6
      98.0       1.6
     100.0       2.3
     102.0       2.0
     107.0       5.4
     116.0       2.0
     222.0       5.5
     251.0       1.9

400 MHz in CDCl3

Atenolol(29122-68-7) IR2

¹H NMR	399.65 MHz
C₁₄ H₂₂ N₂ O₃	0.039 g : 0.5 ml DMSO-d₆
(p-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide

    Assign.     Shift(ppm)

      A     *1      7.41
      B             7.158
      C             6.855
      D     *1      6.85
      F             5.00
      G             3.91
      J             3.84
      K             3.285
      L     *2      2.68
      M     *2      2.539
      N             1.50
      P     *3      0.975
      Q     *3      0.970

     Hz     ppm     Int.

   2959.59   7.406    108
   2865.23   7.170    382
   2856.57   7.148    434
   2744.26   6.867    513
   2735.60   6.845    521
   1997.56   4.999     48
   1567.75   3.923    130
   1562.99   3.911    160
   1555.79   3.893     84
   1541.38   3.857     88
   1535.64   3.843    256
   1529.66   3.828    215
   1313.11   3.286    726
   1088.13   2.723     48
   1081.91   2.708    124
   1075.68   2.692    186
   1074.10   2.688    103
   1069.46   2.676    194
   1062.13   2.658    130
   1057.74   2.647    110
   1023.19   2.561    102
   1016.60   2.544    104
   1011.35   2.531     82
   1005.00   2.515     84
    392.70   0.983    995
    390.75   0.978   1000
    386.47   0.968    962
    384.52   0.963    938

in DMSO-d6