2'-IODOHIPPURIC ACID(147-58-0) 1H NMR
Product Name2'-IODOHIPPURIC ACID
CAS147-58-0
Molecular FormulaC9H8INO3
Molecular Weight305.07
InChIInChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
InChIKey CORFWQGVBFFZHF-UHFFFAOYSA-N
SmilesC(O)(=O)CNC(=O)C1=CC=CC=C1I
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MassMS-IW-5657 N-(2-iodobenzoyl)glycine C9H8INO3 (Mass of molecular ion: 305)
Source Temperature: 170 °C Sample Temperature: 150 °C Direct, 75 eV
17.0 1.0 18.0 5.4 28.0 2.2 44.0 1.5 50.0 7.9 51.0 3.1 74.0 2.9 75.0 4.3 76.0 22.3 77.0 6.0 102.0 3.7 103.0 1.7 104.0 5.6 105.0 6.6 120.0 1.0 121.0 1.2 127.0 1.6 128.0 2.6 132.0 1.4 134.0 4.1 203.0 25.6 204.0 1.8 229.0 6.4 231.0 100.0 232.0 8.0 259.0 1.5 260.0 30.7 261.0 15.3 262.0 1.3 287.0 6.4 305.0 39.1 306.0 4.1
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C9 H8 I N O3 0.039 g : 0.5 ml DMSO-d6 N-(2-iodobenzoyl)glycine 
Assign. Shift(ppm)
A 12.6 B 8.71 C 7.895 D 7.464 E 7.365 F 7.184 G 3.898
Hz ppm Int.5054.05 12.647 348 3485.83 8.723 144 3479.85 8.708 291 3474.08 8.693 146 3159.75 7.907 423 3158.89 7.905 441 3152.05 7.888 460 3150.99 7.885 450 2992.00 7.487 187 2990.94 7.484 189 2988.37 7.478 31 2984.53 7.468 455 2983.46 7.466 443 2977.05 7.450 316 2975.98 7.447 299 2947.56 7.376 443 2945.85 7.372 481 2942.64 7.364 44 2939.87 7.357 338 2938.16 7.352 310 2879.61 7.206 245 2877.68 7.201 238 2875.55 7.196 33 2871.91 7.187 364 2870.20 7.182 340 2867.00 7.174 32 2864.22 7.167 232 2862.51 7.163 206 1560.96 3.906 1000 1554.98 3.891 990
in DMSO-d6
KBr disc
nujol mull
