Pyridine-4-carboxylic acid N-oxide(13602-12-5) MS
Product NamePyridine-4-carboxylic acid N-oxide
CAS13602-12-5
Molecular FormulaC6H5NO3
Molecular Weight139.11
InChIInChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)
InChIKey QCWTWMJMLSKQCJ-UHFFFAOYSA-N
SmilesC1[N+]([O-])=CC=C(C(O)=O)C=1
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MassMS-IW-0759 isonicotinic acid 1-oxide C6H5NO3 (Mass of molecular ion: 139)
Source Temperature: 130 °C Sample Temperature: 130 °C Direct, 75 eV
18.0 5.5 28.0 2.2 38.0 2.5 39.0 8.9 40.0 1.3 41.0 1.1 45.0 1.3 50.0 3.2 51.0 5.2 52.0 2.1 53.0 1.9 54.0 1.0 55.0 1.9 55.5 1.5 61.0 1.3 62.0 1.3 63.0 3.8 64.0 1.5 65.0 1.7 66.0 2.9 67.0 1.3 77.0 1.3 78.0 4.0 84.0 1.6 92.0 1.1 93.0 1.2 94.0 8.5 95.0 5.7 105.0 1.9 106.0 4.3 111.0 1.3 122.0 18.0 123.0 14.1 124.0 1.1 139.0 100.0 140.0 7.5
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C6 H5 N O3 0.035 g : 0.5 ml DMSO-d6 isonicotinic acid 1-oxide 
Assign. Shift(ppm)
A 13.6 B 8.325 C 7.854
Hz ppm Int.3333.47 8.341 126 3331.12 8.336 959 3328.98 8.330 366 3325.78 8.322 390 3323.86 8.317 1000 3321.29 8.311 132 3145.22 7.870 136 3142.65 7.864 986 3140.73 7.859 374 3137.52 7.851 381 3135.39 7.846 891 3133.04 7.840 120
in DMSO-d6
KBr disc
nujol mull
