Isoniazid(54-85-3) 13C NMR
Molecular FormulaC6H7N3O
Molecular Weight137.14
InChIInChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
InChIKey QRXWMOHMRWLFEY-UHFFFAOYSA-N
SmilesC1=NC=CC(C(NN)=O)=C1
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MassMS-NW-0621 isonicotinohydrazide C6H7N3O (Mass of molecular ion: 137)
Source Temperature: 200 °C Sample Temperature: 140 °C Reservoir, 75 eV
18.0 2.1 26.0 1.9 27.0 1.3 28.0 4.4 29.0 2.0 30.0 1.3 31.0 8.6 32.0 1.5 37.0 1.2 38.0 1.5 39.0 1.5 49.0 1.8 50.0 14.4 51.0 52.1 52.0 7.8 53.0 1.3 75.0 1.0 76.0 1.4 77.0 1.4 78.0 98.8 79.0 16.0 80.0 1.0 106.0 100.0 107.0 11.1 137.0 58.2 138.0 4.6
90 MHz in DMSO-d6
parameter in DMSO-d6
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1H NMR 89.56 MHz C6 H7 N3 O 0.038 g : 0.5 ml DMSO-d6 isonicotinohydrazide 
Assign. Shift(ppm)
A 10.10 B 8.721 C 7.753 D 4.64
Hz ppm Int.904.69 10.102 61 784.35 8.758 549 782.74 8.740 341 779.96 8.709 360 778.27 8.690 646 775.05 8.654 33 774.10 8.644 26 697.34 7.787 1000 695.73 7.769 577 693.02 7.739 510 691.33 7.720 919 416.16 4.647 177
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1H NMR 300 MHz C6 H7 N3 O 30 % in DMSO isonicotinohydrazide Parameter ppm Hz
D(A) 8.84 D(B) 7.88 J(A,A') 0.4 J(A,B) 5.2 J(A,B') 0.8 J(A',B) 0.8 J(A',B') 5.2 J(B,B') 1.5 D(C) 10.0 D(D) 4.8 BRUEGEL,W. Z.ELEKTROCHEM.(BER.BUNSENGES.PHYS.CHEM.) 66, 159 (1962) H(C) AND H(D):BROAD.
Hz ppm Int.3000.02 10.000 500 2655.03 8.850 333 2653.66 8.846 199 2650.46 8.835 200 2649.05 8.830 346 2366.97 7.890 348 2365.66 7.886 201 2362.36 7.875 200 2360.99 7.870 331 1439.99 4.800 1000
DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
