trans-3-Indoleacrylic acid(29953-71-7) IR1
Product Nametrans-3-Indoleacrylic acid
CAS29953-71-7
Molecular FormulaC11H9NO2
Molecular Weight187.19
InChIInChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
InChIKey PLVPPLCLBIEYEA-AATRIKPKSA-N
SmilesC(O)(=O)/C=C/C1C2=C(NC=1)C=CC=C2
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MassMS-NW-2597 trans-3-(3-indolyl)acrylic acid C11H9NO2 (Mass of molecular ion: 187)
Source Temperature: 200 °C Sample Temperature: 120 °C Direct, 75 eV
18.0 3.8 27.0 1.0 28.0 2.2 38.0 1.6 39.0 5.1 44.0 7.6 45.0 1.6 50.0 2.6 51.0 3.5 52.0 1.4 55.0 1.2 57.5 2.5 58.5 1.3 61.0 1.3 62.0 3.9 63.0 8.5 64.0 2.3 64.5 1.2 65.0 3.3 65.5 1.5 70.5 6.4 71.0 2.6 71.5 1.4 74.0 2.2 75.0 2.4 76.0 1.3 77.0 3.9 79.5 1.4 85.0 1.8 86.0 2.1 87.0 3.0 88.0 4.4 89.0 8.7 90.0 3.5 91.0 1.0 93.5 1.7 102.0 1.3 103.0 2.5 104.0 1.7 113.0 5.7 114.0 10.1 115.0 46.0 116.0 9.7 117.0 6.0 118.0 2.4 128.0 1.0 130.0 12.4 131.0 2.6 133.0 8.4 140.0 7.3 141.0 18.6 142.0 18.0 143.0 30.0 144.0 6.3 145.0 2.4 146.0 2.9 158.0 4.5 159.0 2.8 169.0 2.4 170.0 42.3 171.0 5.3 186.0 3.4 187.0 100.0 188.0 12.5 189.0 1.2
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C11 H9 N O2 0.040 g : 0.5 ml DMSO-d6 trans-3-(3-indolyl)acrylic acid 
Assign. Shift(ppm)
A *1 11.9 B *1 11.77 C 7.940 D 7.878 E 7.874 F 7.498 G 7.23 J 7.19 K 6.368 J(E,K)=15.9HZ
Hz ppm Int.4775.52 11.950 82 4702.25 11.766 362 3175.01 7.945 902 3172.08 7.938 861 3161.45 7.911 33 3155.23 7.895 985 3152.30 7.888 538 3144.60 7.869 545 3139.29 7.856 1000 3000.82 7.509 520 3000.08 7.507 567 2993.67 7.491 454 2992.76 7.489 653 2899.16 7.255 230 2898.06 7.252 262 2892.02 7.237 526 2890.92 7.234 510 2884.32 7.218 472 2882.86 7.214 444 2880.66 7.208 467 2879.38 7.205 485 2872.78 7.189 506 2871.87 7.186 520 2865.82 7.171 242 2864.54 7.168 213 2552.79 6.388 878 2536.86 6.348 834
in DMSO-d6
KBr disc
nujol mull
4880 A,100M,powder
