3-Indolepropionic acid(830-96-6) MS
Product Name3-Indolepropionic acid
CAS830-96-6
Molecular FormulaC11H11NO2
Molecular Weight189.21
InChIInChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
InChIKey GOLXRNDWAUTYKT-UHFFFAOYSA-N
SmilesN1C2=C(C=CC=C2)C(CCC(O)=O)=C1
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MassMS-NW-2598 3-indolepropionic acid C11H11NO2 (Mass of molecular ion: 189)
Source Temperature: 200 °C Sample Temperature: 120 °C Direct, 75 eV
18.0 2.7 39.0 1.4 51.0 1.6 58.5 1.0 63.0 1.7 71.5 1.0 77.0 5.1 89.0 2.0 90.0 1.2 102.0 2.0 103.0 4.6 115.0 4.9 116.0 1.5 117.0 2.3 128.0 1.5 129.0 2.5 130.0 100.0 131.0 10.5 142.0 2.7 143.0 5.6 144.0 4.4 189.0 29.2 190.0 3.7
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C11 H11 N O2 0.041 g : 0.5 ml DMSO-d6 3-indolepropionic acid 
Assign. Shift(ppm)
A 12.1 B 10.8 C 7.524 D 7.346 E 7.120 F 7.073 G 6.984 J 2.948 K 2.605
Hz ppm Int.4839.07 12.109 77 4311.55 10.789 278 3011.26 7.535 427 3010.71 7.534 406 3003.75 7.516 444 3003.20 7.515 451 2941.29 7.360 366 2940.37 7.358 564 2939.64 7.356 373 2933.23 7.340 440 2932.31 7.338 656 2931.40 7.335 406 2846.96 7.124 609 2846.04 7.122 481 2844.58 7.118 582 2835.42 7.095 245 2834.32 7.093 263 2831.94 7.087 39 2828.46 7.078 380 2827.36 7.075 502 2826.26 7.072 269 2820.40 7.058 315 2819.30 7.055 299 2798.42 7.003 399 2797.32 7.000 407 2794.39 6.993 41 2791.46 6.985 358 2790.54 6.983 575 2789.44 6.980 421 2786.51 6.973 34 2783.58 6.966 279 2782.48 6.963 265 1186.19 2.969 405 1179.23 2.951 704 1178.31 2.949 772 1174.28 2.939 97 1171.17 2.931 477 1048.45 2.624 663 1041.48 2.606 637 1040.57 2.604 1000 1033.24 2.586 526
KBr disc
nujol mull
