Atenolol(29122-68-7) IR2
Product NameAtenolol
CAS29122-68-7
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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MassMS-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
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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
KBr disc
liquid film
