1-Methylindole-2-carboxylic acid(16136-58-6) MS
Product Name1-Methylindole-2-carboxylic acid
CAS16136-58-6
Molecular FormulaC10H9NO2
Molecular Weight175.18
InChIInChI=1S/C10H9NO2/c1-11-8-5-3-2-4-7(8)6-9(11)10(12)13/h2-6H,1H3,(H,12,13)
InChIKey MAHAMBLNIDMREX-UHFFFAOYSA-N
SmilesN1(C)C2=C(C=CC=C2)C=C1C(O)=O
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MassMS-NW-6694 1-methyl-2-indolecarboxylic acid C10H9NO2 (Mass of molecular ion: 175)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 1.2 18.0 3.1 27.0 1.1 28.0 1.4 38.0 1.6 39.0 4.2 44.0 4.2 45.0 1.3 50.0 2.9 51.0 5.5 52.0 1.7 61.0 1.3 62.0 3.9 63.0 7.1 64.0 2.8 64.5 2.0 65.0 2.2 74.0 1.9 75.0 2.4 76.0 2.3 77.0 8.1 78.0 2.2 78.5 3.8 79.0 1.6 87.0 1.8 87.5 2.3 88.0 2.7 89.0 22.1 90.0 3.9 91.0 1.5 101.0 2.1 102.0 4.4 103.0 5.3 104.0 1.4 114.0 1.8 115.0 2.8 116.0 4.3 117.0 1.2 118.0 2.5 128.0 10.3 129.0 13.4 130.0 25.9 131.0 12.7 132.0 2.0 144.0 2.9 147.0 1.0 156.0 2.3 158.0 8.9 159.0 1.1 174.0 20.2 175.0 100.0 176.0 12.2 177.0 1.4
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C10 H9 N O2 0.033 g : 0.5 ml DMSO-d6 1-methyl-2-indolecarboxylic acid 
Assign. Shift(ppm)
A 13.0 B 7.688 C 7.557 D 7.340 E 7.257 F 7.137 G 4.042 J(B,D)=1.2HZ J(B,F)=8.1HZ J(C,D)=8.6HZ J(C,E)=0.9HZ J(C,F)=0.9HZ J(D,F)=7.0HZ
Hz ppm Int.3077.93 7.702 62 3077.01 7.700 106 3076.10 7.697 90 3069.87 7.682 69 3068.95 7.680 113 3068.04 7.677 95 3025.73 7.571 84 3024.81 7.569 96 3017.12 7.550 103 3016.39 7.548 116 2941.84 7.362 56 2940.55 7.358 69 2934.88 7.344 72 2933.41 7.340 100 2932.13 7.337 70 2926.27 7.323 61 2925.17 7.320 67 2900.99 7.259 233 2900.08 7.257 267 2860.14 7.157 67 2859.23 7.155 82 2853.18 7.140 66 2852.09 7.137 120 2851.17 7.135 96 2845.13 7.120 59 2844.21 7.117 67 1615.53 4.043 1000
KBr disc
nujol mull
