3,5-DIIODO-4-PYRIDONE-1-ACETIC ACID(101-29-1) MS
Product Name3,5-DIIODO-4-PYRIDONE-1-ACETIC ACID
CAS101-29-1
Molecular FormulaC7H5I2NO3
Molecular Weight404.93
InChIInChI=1S/C7H5I2NO3/c8-4-1-10(3-6(11)12)2-5(9)7(4)13/h1-2H,3H2,(H,11,12)
InChIKey PVBALTLWZVEAIO-UHFFFAOYSA-N
SmilesC1N(CC(O)=O)C=C(I)C(=O)C=1I
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MassMS-NW-6489 3,5-diiodo-4-oxo-1,4-dihydro-1-pyridineacetic acid C7H5I2NO3 (Mass of molecular ion: 405)
Source Temperature: 190 °C Sample Temperature: 180 °C Direct, 75 eV
17.0 1.5 18.0 7.2 26.0 1.7 27.0 2.2 28.0 5.0 29.0 1.6 30.0 1.2 31.0 3.1 37.0 4.3 38.0 3.7 39.0 2.4 40.0 1.0 41.0 1.7 42.0 2.1 44.0 20.4 45.0 2.1 49.0 1.2 50.0 5.8 51.0 10.7 52.0 7.3 53.0 17.3 54.0 1.5 58.0 2.2 59.0 2.2 63.5 3.5 64.0 1.8 65.0 3.9 66.0 4.5 67.0 3.5 68.0 1.0 76.0 1.0 77.0 1.1 78.0 8.0 79.0 6.8 80.0 1.9 82.0 1.4 86.0 1.2 92.0 3.2 93.0 3.4 94.0 1.7 95.0 2.8 106.0 4.5 107.0 2.4 108.0 2.9 123.0 2.5 127.0 30.6 128.0 22.5 151.0 3.0 152.0 2.6 153.0 2.4 164.0 1.2 165.0 2.4 177.0 1.0 178.0 5.0 180.0 1.5 193.0 1.7 202.5 1.0 204.0 1.3 205.0 5.3 206.0 1.4 208.0 2.6 219.0 2.2 220.0 3.4 221.0 2.3 232.0 4.0 233.0 5.0 234.0 4.2 235.0 1.2 254.0 5.4 278.0 25.4 279.0 10.5 280.0 1.0 332.0 4.0 347.0 12.1 360.0 13.6 361.0 5.8 377.0 3.3 405.0 100.0 406.0 8.4 407.0 1.0
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H5 I2 N O3 0.036 g : 0.5 ml DMSO-d6 3,5-diiodo-4-oxo-1,4-dihydro-1-pyridineacetic acid 
Assign. Shift(ppm)
A 13.5 B 8.387 C 4.774
Hz ppm Int.3352.28 8.389 1000 1908.20 4.775 571
in DMSO-d6
KBr disc
nujol mull
