Indole-3-acetone(1201-26-9) MS
Product NameIndole-3-acetone
CAS1201-26-9
Molecular FormulaC11H11NO
Molecular Weight173.21
InChIInChI=1S/C11H11NO/c1-8(13)6-9-7-12-11-5-3-2-4-10(9)11/h2-5,7,12H,6H2,1H3
InChIKey LDVHYJKRIKBISQ-UHFFFAOYSA-N
SmilesC(C1C2=C(NC=1)C=CC=C2)C(=O)C
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MassMS-NW-6695 (3-indolyl)acetone C11H11NO (Mass of molecular ion: 173)
Source Temperature: 160 °C Sample Temperature: 110 °C Direct, 75 eV
15.0 1.4 28.0 1.0 39.0 1.4 43.0 4.7 50.0 1.7 51.0 3.6 52.0 1.4 63.0 1.9 65.0 1.3 74.0 1.3 75.0 2.0 76.0 2.3 77.0 10.7 78.0 1.1 101.0 1.2 102.0 4.4 103.0 7.7 128.0 2.5 129.0 3.7 130.0 100.0 131.0 10.2 173.0 21.7 174.0 2.8
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C11 H11 N O 0.025 g : 0.5 ml CDCl3 (3-indolyl)acetone 
Assign. Shift(ppm)
A 8.26 B 7.529 C 7.318 D 7.193 E 7.128 F 7.035 G 3.805 J 2.155 90MHZ : HSP-03-604
Hz ppm Int.3301.51 8.262 37 3012.94 7.539 116 3005.13 7.520 127 2928.83 7.329 110 2920.90 7.309 147 2882.57 7.213 63 2881.71 7.211 68 2874.63 7.193 125 2867.55 7.176 77 2866.58 7.173 77 2855.71 7.146 94 2854.74 7.144 102 2847.78 7.126 133 2840.70 7.108 56 2839.97 7.107 58 2812.50 7.038 155 2810.91 7.034 157 1520.63 3.805 531 861.45 2.156 1000
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1H NMR 89.56 MHz C11 H11 N O 0.040 g : 0.5 ml CDCl3 (3-indolyl)acetone Assign. Shift(ppm)
A 8.3 B 7.51 C 7.29 D 7.17 E 7.11 F 6.990 G 3.787 J 2.140
Hz ppm Int.678.06 7.572 39 676.63 7.556 32 672.00 7.504 45 668.94 7.470 66 655.50 7.320 30 654.13 7.304 36 651.25 7.272 73 649.88 7.257 106 648.94 7.246 131 647.31 7.228 52 645.38 7.207 72 644.38 7.195 132 642.56 7.175 191 638.69 7.132 103 635.63 7.098 85 634.94 7.090 63 633.31 7.072 65 629.25 7.027 33 627.13 7.003 98 625.00 6.979 96 339.19 3.788 386 191.69 2.141 1000
in CDCl3
KBr disc
nujol mull
