5-Methoxyindole-3-acetic acid(3471-31-6) MS
Product Name5-Methoxyindole-3-acetic acid
CAS3471-31-6
Molecular FormulaC11H11NO3
Molecular Weight205.21
InChIInChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)
InChIKey COCNDHOPIHDTHK-UHFFFAOYSA-N
SmilesN1C2=C(C=C(OC)C=C2)C(CC(O)=O)=C1
-
MassMS-NW-7966 5-methoxy-3-indoleacetic acid C11H11NO3 (Mass of molecular ion: 205)
Source Temperature: 210 °C Sample Temperature: 140 °C Direct, 75 eV
28.0 1.3 39.0 1.6 50.0 1.0 51.0 2.0 52.0 1.3 62.0 1.4 63.0 3.3 64.0 1.1 75.0 1.2 77.0 1.4 80.0 1.8 89.0 5.0 90.0 4.3 102.0 1.1 106.0 1.2 116.0 2.7 117.0 10.5 118.0 1.7 128.0 1.1 129.0 1.3 130.0 1.2 134.0 2.0 144.0 2.3 145.0 17.2 146.0 2.8 159.0 1.9 160.0 100.0 161.0 12.3 162.0 5.4 190.0 1.2 205.0 52.4 206.0 6.6
400 MHz in DMSO-d6
90 MHz in DMSO-d6
-
1H NMR 399.65 MHz C11H11NO3 0.039 g : 0.5 ml DMSO-d6 5-methoxy-3-indoleacetic acid 
Assign. Shift(ppm)
A 12. B 10.7 C 7.252 D 7.191 E 7.001 F 6.740 G 3.743 J 3.621
Hz ppm Int.4857.17 12.150 5 4292.98 10.739 55 2903.57 7.263 137 2894.78 7.241 148 2875.73 7.194 109 2873.16 7.187 106 2799.89 7.004 120 2797.33 6.998 121 2699.69 6.753 89 2697.31 6.747 84 2690.90 6.731 80 2688.52 6.725 77 1566.73 3.919 6 1518.37 3.798 6 1496.21 3.743 1000 1447.85 3.622 342 1423.49 3.561 8
-
1H NMR 89.56 MHz C11 H11 N O3 0.042 g : 0.5 ml DMSO-d6 5-methoxy-3-indoleacetic acid Assign. Shift(ppm)
A *1 12.2 B *1 10.7 C 7.24 D 7.21 E 7.00 F 6.75 G 3.743 J 3.623
Hz ppm Int.962.30 10.745 54 654.69 7.311 110 654.20 7.305 109 645.51 7.208 260 642.97 7.180 107 628.61 7.019 111 626.17 6.992 125 608.79 6.798 100 606.54 6.773 78 600.20 6.702 69 597.75 6.675 55 335.35 3.745 1000 330.96 3.696 28 330.27 3.688 27 324.61 3.625 340
in DMSO-d6
KBr disc
nujol mull
