2-(Acetylamino)-3-phenyl-2-propenoic acid(5469-45-4) MS
Product Name2-(Acetylamino)-3-phenyl-2-propenoic acid
CAS5469-45-4
Molecular FormulaC11H11NO3
Molecular Weight205.21
InChIInChI=1S/C11H11NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13)(H,14,15)
InChIKey XODAOBAZOQSFDS-UHFFFAOYSA-N
SmilesC(O)(=O)C(NC(C)=O)=CC1=CC=CC=C1
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MassMS-NW-1949 alpha-acetamidocinnamic acid C11H11NO3 (Mass of molecular ion: 205)
Source Temperature: 220 °C Sample Temperature: 140 °C Direct, 75 eV
14.0 1.3 15.0 4.9 17.0 1.2 18.0 5.7 27.0 1.3 28.0 2.6 38.0 1.6 39.0 5.8 40.0 1.0 41.0 1.5 42.0 3.1 43.0 94.8 44.0 6.5 50.0 3.1 51.0 4.8 52.0 1.6 62.0 2.3 63.0 6.8 64.0 2.5 65.0 3.9 74.0 1.2 75.0 1.5 76.0 2.1 77.0 3.7 79.0 1.4 89.0 13.9 90.0 17.7 91.0 17.5 92.0 2.8 102.0 4.3 104.0 1.2 115.0 1.9 116.0 8.4 117.0 100.0 118.0 24.9 119.0 14.8 120.0 1.2 143.0 3.7 144.0 1.5 159.0 6.0 161.0 5.5 162.0 1.2 163.0 72.6 164.0 7.6 187.0 13.9 188.0 2.0 205.0 10.6 206.0 1.3
90 MHz in DMSO-d6
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1H NMR 89.56 MHz C11 H11 N O3 0.038 g : 0.5 ml DMSO-d6 alpha-acetamidocinnamic acid 
Assign. Shift(ppm)
A 12.6 B 9.45 C 7.62 D 7.44 E 7.37 F 7.23 G 1.987 CALCULATED BY LAOCN PROGRAM.
Hz ppm Int.846.63 9.454 148 846.29 9.450 149 688.04 7.683 87 686.24 7.663 75 683.59 7.633 151 679.92 7.592 214 677.95 7.570 226 674.45 7.531 76 673.00 7.515 56 668.47 7.464 116 666.93 7.447 104 664.88 7.424 306 663.51 7.409 258 660.18 7.372 410 657.96 7.347 342 647.36 7.229 245 177.99 1.988 1000
DMSO-d6
KBr disc
nujol mull
