5-METHOXYINDOLE-2-CARBOXYLIC ACID(4382-54-1) MS
Product Name5-METHOXYINDOLE-2-CARBOXYLIC ACID
CAS4382-54-1
Molecular FormulaC10H9NO3
Molecular Weight191.18
InChIInChI=1S/C10H9NO3/c1-14-7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKey YEBJVSLNUMZXRJ-UHFFFAOYSA-N
SmilesN1C2=C(C=C(OC)C=C2)C=C1C(O)=O
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MassMS-IW-9334 5-methoxy-2-indolecarboxylic acid C10H9NO3 (Mass of molecular ion: 191)
Source Temperature: 170 °C Sample Temperature: 150 °C Direct, 75 eV
18.0 1.2 28.0 3.5 38.0 1.8 39.0 2.6 44.0 2.1 50.0 5.8 51.0 6.8 52.0 3.4 53.0 1.8 58.0 1.0 62.0 3.2 63.0 3.5 64.0 1.4 65.0 2.5 74.0 1.6 75.0 6.2 76.0 8.6 77.0 2.8 86.0 1.5 86.5 8.6 87.0 3.4 88.0 2.2 89.0 2.0 90.0 2.8 91.0 1.5 95.5 1.7 101.0 1.3 102.0 16.7 103.0 3.6 104.0 2.2 114.0 4.6 115.0 3.1 116.0 3.8 117.0 1.5 119.0 7.4 130.0 26.1 131.0 3.7 132.0 2.4 142.0 2.2 144.0 1.5 145.0 5.7 146.0 3.8 147.0 3.3 157.0 1.0 158.0 50.1 159.0 5.5 160.0 1.5 173.0 100.0 174.0 12.5 175.0 1.4 176.0 1.8 190.0 1.7 191.0 59.1 192.0 6.8
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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1H NMR 399.65 MHz C10 H9 N O3 0.041 g : 0.5 ml DMSO-d6 5-methoxy-2-indolecarboxylic acid 
Assign. Shift(ppm)
A 12.9 B 11.6 C 7.370 D 7.114 E 7.045 F 6.928 G 3.769
Hz ppm Int.4656.09 11.651 73 2949.35 7.380 112 2940.37 7.358 126 2939.64 7.356 97 2844.39 7.118 128 2842.01 7.112 132 2817.10 7.049 128 2816.18 7.047 140 2814.90 7.044 141 2813.99 7.042 124 2774.42 6.943 126 2771.86 6.936 108 2765.45 6.920 114 2763.07 6.914 107 1506.36 3.770 1000
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1H NMR 89.56 MHz C10 H9 N O3 0.039 g : 0.5 ml DMSO-d6 5-methoxy-2-indolecarboxylic acid Assign. Shift(ppm)
A *1 13. B *1 11.6 C 7.353 D 7.106 E 7.030 F 6.923 G 3.764 J(B,E)=2.1HZ J(C,E)=0.7HZ J(C,F)=8.9HZ J(D,F)=2.5HZ
Hz ppm Int.1038.81 11.600 64 663.85 7.413 86 655.14 7.316 133 637.79 7.122 106 635.49 7.096 140 631.13 7.048 121 630.36 7.039 132 628.99 7.024 137 628.14 7.014 123 624.72 6.976 142 622.24 6.948 104 615.83 6.877 87 613.35 6.849 74 337.18 3.765 1000 332.06 3.708 27
KBr disc
nujol mull
