4-Aminohippuric acid(61-78-9) MS
Product Name4-Aminohippuric acid
CAS61-78-9
Molecular FormulaC9H10N2O3
Molecular Weight194.19
InChIInChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)
InChIKey HSMNQINEKMPTIC-UHFFFAOYSA-N
SmilesC(O)(=O)CNC(=O)C1=CC=C(N)C=C1
-
MassMS-NW-8140 p-aminohippuric acid C9H10N2O3 (Mass of molecular ion: 194)
Source Temperature: 200 °C Sample Temperature: 180 °C Direct, 75 eV
18.0 3.1 28.0 2.2 38.0 1.1 39.0 5.1 41.0 1.8 44.0 1.0 52.0 1.4 63.0 2.5 64.0 2.7 65.0 18.1 66.0 2.5 91.0 2.8 92.0 23.8 93.0 2.5 118.0 1.0 119.0 2.5 120.0 100.0 121.0 8.4 149.0 6.0 150.0 18.6 151.0 1.8 176.0 1.4 194.0 20.7 195.0 2.3
400 MHz in DMSO-d6
90 MHz in CDCl3
-
1H NMR 399.65 MHz C9 H10 N2 O3 0.040 : 0.5 ml DMSO-d6 p-aminohippuric acid 
Assign. Shift(ppm)
A 8.36 B 7.602 C 6.565 D 3.872
Hz ppm Int.3345.22 8.371 172 3339.45 8.356 348 3333.47 8.341 170 3051.19 7.635 25 3050.55 7.634 25 3042.86 7.614 949 3034.10 7.592 973 2630.45 6.582 159 2628.10 6.577 1000 2621.05 6.559 340 2619.34 6.555 980 1550.71 3.881 839 1544.94 3.866 835
-
1H NMR 89.56 MHz C9 H10 N2 O3 0.046 g : 0.5 ml CDCl3 p-aminohippuric acid Assign. Shift(ppm)
A 8.31 B 7.597 C 6.568 D 3.874
Hz ppm Int.750.16 8.377 134 744.18 8.310 281 738.28 8.244 137 685.13 7.650 820 683.42 7.631 268 676.50 7.554 968 674.28 7.529 149 673.94 7.526 150 594.73 6.641 112 592.25 6.613 1000 583.53 6.516 828 349.91 3.907 703 344.02 3.842 685
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
