Nicotinic acid N-oxide(2398-81-4) MS
Product NameNicotinic acid N-oxide
CAS2398-81-4
Molecular FormulaC6H5NO3
Molecular Weight139.11
InChIInChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)
InChIKey FJCFFCXMEXZEIM-UHFFFAOYSA-N
SmilesC1[N+]([O-])=CC=CC=1C(O)=O
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MassMS-NW-7017 nicotinic acid N-oxide C6H5NO3 (Mass of molecular ion: 139)
Source Temperature: 210 °C Sample Temperature: 170 °C Direct, 75 eV
17.0 1.1 18.0 4.8 26.0 2.0 27.0 3.1 28.0 4.2 29.0 2.1 30.0 1.8 37.0 2.9 38.0 9.7 39.0 26.4 40.0 4.1 41.0 3.1 42.0 1.9 44.0 2.6 45.0 5.5 49.0 2.3 50.0 8.7 51.0 12.7 52.0 5.1 53.0 9.5 54.0 3.0 55.0 4.7 56.0 1.2 61.0 3.0 62.0 4.2 63.0 11.1 64.0 3.6 65.0 6.1 66.0 10.8 67.0 3.7 68.0 2.1 75.0 1.2 76.0 1.7 77.0 5.5 78.0 10.8 79.0 1.6 81.0 2.0 82.0 1.4 83.0 1.1 84.0 2.5 92.0 1.3 93.0 5.8 94.0 7.9 95.0 9.5 105.0 10.0 106.0 5.1 120.0 1.2 122.0 3.3 123.0 15.3 124.0 1.2 139.0 100.0 140.0 7.2
90 MHz in DMSO-d6
400 MHz in DMSO-d6
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1H NMR 89.56 MHz C6 H5 N O3 0.041 g : 0.5 ml DMSO-d6 nicotinic acid N-oxide 
Assign. Shift(ppm)
A 8.51 B 8.47 C 7.798 D 7.578
Hz ppm Int.763.66 8.527 828 762.29 8.512 1000 759.22 8.478 268 755.97 8.441 435 754.77 8.428 509 753.06 8.409 321 746.74 8.338 32 746.14 8.332 30 705.21 7.875 199 703.93 7.860 347 702.65 7.846 226 697.27 7.786 452 695.98 7.772 709 694.79 7.758 426 689.58 7.700 45 689.06 7.694 45 684.53 7.644 468 684.11 7.639 465 681.20 7.607 81 677.95 7.570 430 676.76 7.557 308 670.52 7.487 225 670.01 7.482 227
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1H NMR 399.65 MHz C6 H5 N O3 0.039 g : 0.5 ml DMSO-d6 nicotinic acid N-oxide Assign. Shift(ppm)
A 13.8 B 8.498 C 8.424 D 7.777 E 7.546
Hz ppm Int.3398.22 8.503 626 3396.94 8.500 1000 3395.44 8.497 657 3395.01 8.495 612 3390.10 8.483 31 3376.21 8.448 30 3371.51 8.437 444 3370.65 8.435 522 3369.80 8.432 474 3368.73 8.430 429 3365.10 8.421 476 3364.24 8.418 516 3363.39 8.416 503 3362.32 8.414 437 3113.80 7.792 400 3112.31 7.788 542 3111.24 7.785 401 3105.90 7.772 486 3104.40 7.768 667 3103.33 7.766 480 3027.26 7.575 31 3022.77 7.564 477 3016.36 7.548 543 3015.30 7.545 483 3008.46 7.528 405
DMSO-d6
KBr disc
nujol mull
