3-Methylanthranilic acid(4389-45-1) MS
Product Name3-Methylanthranilic acid
CAS4389-45-1
Molecular FormulaC8H9NO2
Molecular Weight151.16
InChIInChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)
InChIKey WNAJXPYVTFYEST-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=CC(C)=C1N
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MassMS-NW-6869 2-amino-3-methylbenzoic acid C8H9NO2 (Mass of molecular ion: 151)
Source Temperature: 150 °C Sample Temperature: 110 °C Direct, 75 eV
18.0 3.3 27.0 3.1 28.0 3.5 37.0 1.0 38.0 2.1 39.0 6.4 41.0 1.2 45.0 1.6 50.0 3.9 51.0 10.0 51.5 1.3 52.0 8.7 52.5 4.5 53.0 5.3 54.0 1.7 62.0 1.5 63.0 2.9 64.0 1.5 65.0 2.8 66.0 1.5 66.5 5.5 67.0 1.7 74.0 1.3 75.0 1.5 75.5 1.6 76.0 2.6 77.0 19.5 78.0 15.5 79.0 7.5 80.0 1.2 89.0 1.6 102.0 1.2 103.0 1.5 104.0 49.4 105.0 98.6 106.0 14.8 107.0 1.9 132.0 7.9 133.0 46.5 134.0 6.6 151.0 100.0 152.0 9.3
90 MHz in DMSO-d6
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1H NMR 89.56 MHz C8 H9 N O2 saturated in DMSO-d6 2-amino-3-methylbenzoic acid 
Assign. Shift(ppm)
A 8.3 B 7.634 C 7.157 D 6.479 E 2.109 J(B,C)=1.7HZ J(B,D)=8.0HZ J(B,E)=0.5HZ J(C,D)=7.2HZ J(C,E)=0.8HZ
Hz ppm Int.689.06 7.694 109 688.55 7.689 111 687.44 7.676 122 686.84 7.670 121 680.94 7.604 125 680.60 7.600 134 679.32 7.586 134 678.81 7.580 130 646.08 7.214 92 645.31 7.206 107 644.46 7.196 111 643.60 7.187 92 638.99 7.135 119 638.13 7.126 142 637.28 7.116 129 636.51 7.108 106 587.46 6.560 170 580.11 6.478 169 579.60 6.472 174 572.25 6.390 117 188.93 2.110 1000
in DMSO-d6
KBr disc
nujol mull
