INDOLINE-2-CARBOXYLIC ACID(16851-56-2) MS
Product NameINDOLINE-2-CARBOXYLIC ACID
CAS16851-56-2
Molecular FormulaC9H9NO2
Molecular Weight163.17
InChIInChI=1S/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12)
InChIKey QNRXNRGSOJZINA-UHFFFAOYSA-N
SmilesC12C=CC=CC=1NC(C(=O)O)C2
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MassMS-NW-9465 DL-2-indolinecarboxylic acid C9H9NO2 (Mass of molecular ion: 163)
Source Temperature: 180 °C Sample Temperature: 110 °C Direct, 75 eV
18.0 2.4 39.0 2.1 44.0 1.5 51.0 1.4 58.5 4.6 59.0 2.0 62.0 1.1 63.0 3.1 64.0 1.2 65.0 3.0 89.0 7.2 90.0 8.4 91.0 19.4 92.0 1.7 115.0 1.4 116.0 1.6 117.0 19.7 118.0 100.0 119.0 9.3 143.0 1.5 163.0 28.7 164.0 3.2
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C9 H9 N O2 0.052 g : 0.5 ml DMSO-d6 DL-2-indolinecarboxylic acid 
Assign. Shift(ppm)
A 6.997 B 6.921 C 6.56 D 6.55 E 4.262 F *1 3.243 G *1 3.077
Hz ppm Int.2800.62 7.008 457 2800.25 7.007 469 2799.52 7.005 408 2793.47 6.990 494 2792.92 6.989 499 2792.37 6.988 444 2774.79 6.944 253 2774.24 6.942 235 2773.51 6.940 253 2766.91 6.924 521 2766.18 6.922 504 2759.59 6.906 323 2759.04 6.904 292 2758.30 6.902 306 2625.69 6.570 814 2623.86 6.566 632 2622.76 6.563 350 2617.82 6.551 781 2616.53 6.548 1000 2615.62 6.545 673 2611.40 6.535 51 2609.21 6.529 405 2608.11 6.526 336 1711.87 4.284 548 1706.20 4.270 696 1701.43 4.258 649 1695.57 4.243 598 1311.11 3.281 225 1300.48 3.255 222 1294.99 3.241 356 1284.36 3.214 332 1238.94 3.101 357 1233.26 3.086 357 1222.82 3.060 234 1217.14 3.046 230
in DMSO-d6
KBr disc
nujol mull
