Indole-3-acetic acid(87-51-4) MS
Product NameIndole-3-acetic acid
CAS87-51-4
Molecular FormulaC10H9NO2
Molecular Weight175.18
InChIInChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
InChIKey SEOVTRFCIGRIMH-UHFFFAOYSA-N
SmilesN1C2=C(C=CC=C2)C(CC(O)=O)=C1
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MassMS-NW-9602 3-indoleacetic acid C10H9NO2 (Mass of molecular ion: 175)
Source Temperature: 200 °C Sample Temperature: 120 °C Direct, 75 eV
51.0 2.1 65.0 1.2 75.0 1.3 76.0 1.5 77.0 6.9 101.0 1.2 102.0 4.0 103.0 8.0 104.0 1.0 128.0 4.0 129.0 3.9 130.0 100.0 131.0 10.5 132.0 2.5 175.0 31.1 176.0 3.5
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C10 H9 N O2 0.041 g : 0.5 ml DMSO-d6 3-indoleacetic acid 
Assign. Shift(ppm)
A *1 12.2 B *1 10.9 C 7.513 D 7.361 E 7.233 F 7.080 G 6.991 J 3.654
Hz ppm Int.4863.25 12.169 96 4354.60 10.897 131 3006.31 7.523 208 3005.76 7.521 207 2998.80 7.504 215 2998.25 7.503 225 2997.89 7.502 218 2947.33 7.375 168 2946.42 7.373 280 2945.50 7.371 195 2939.27 7.355 203 2938.36 7.353 329 2937.44 7.351 216 2891.83 7.236 309 2889.45 7.230 300 2838.35 7.103 114 2837.25 7.100 126 2831.39 7.085 180 2830.29 7.082 249 2829.19 7.080 136 2823.33 7.065 152 2822.05 7.062 148 2801.35 7.010 184 2800.43 7.008 207 2794.39 6.993 165 2793.47 6.990 295 2792.56 6.988 217 2786.51 6.973 136 2785.41 6.970 128 1460.94 3.656 993 1460.20 3.654 1000
in DMSO-d6
KBr disc
nujol mull
