Di-2-pyridylglyoxal(492-73-9) MS
Product NameDi-2-pyridylglyoxal
CAS492-73-9
Molecular FormulaC12H8N2O2
Molecular Weight212.2
InChIInChI=1S/C12H8N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8H
InChIKey PIINXYKJQGMIOZ-UHFFFAOYSA-N
SmilesC(C1=NC=CC=C1)(=O)C(C1=NC=CC=C1)=O
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MassMS-NW-6743 di-2-pyridyl diketone C12H8N2O2 (Mass of molecular ion: 212)
Source Temperature: 150 °C Sample Temperature: 100 °C Direct, 75 eV
18.0 2.0 26.0 3.7 27.0 12.0 28.0 5.2 37.0 1.7 38.0 2.5 39.0 4.9 44.0 1.1 49.0 2.6 50.0 13.5 51.0 46.3 52.0 18.3 53.0 2.1 63.0 1.3 75.0 2.4 76.0 4.3 77.0 3.4 78.0 100.0 79.0 10.4 102.0 1.1 103.0 1.5 104.0 1.3 106.0 10.3 128.0 5.4 129.0 9.4 130.0 5.7 155.0 17.0 156.0 46.8 157.0 5.6 183.0 1.2 184.0 4.0 212.0 14.5 213.0 2.3
parameter in DMSO-d6
90 MHz in CDCl3
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1H NMR 300 MHz C12 H8 N2 O2 30 % in DMSO di-2-pyridyl diketone 
Parameter ppm Hz
D(A) 8.84 D(B) 7.89 D(C) 8.30 D(D) 8.40 J(A,B) 4.9 J(A,C) 1.8 J(A,D) 1.3 J(B,C) 7.9 J(B,D) 1.6 J(C,D) 8.0 BRUEGEL,W. Z.ELEKTROCHEM.BER.BUNSENGES.PHYS.CHEM. 66, 159 (1962)
Hz ppm Int.2656.00 8.853 494 2654.48 8.848 743 2652.95 8.843 549 2651.11 8.837 549 2649.59 8.832 763 2648.07 8.827 527 2526.01 8.420 368 2524.51 8.415 590 2523.06 8.410 396 2518.01 8.393 649 2516.54 8.388 1000 2515.06 8.384 630 2498.39 8.328 541 2496.60 8.322 534 2490.52 8.302 848 2488.75 8.296 834 2482.59 8.275 370 2480.81 8.269 360 2374.04 7.913 489 2372.35 7.908 489 2369.14 7.897 496 2367.44 7.891 534 2366.28 7.888 507 2364.56 7.882 446 2361.35 7.871 427 2359.67 7.866 411
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1H NMR 89.56 MHz C12 H8 N2 O2 0.042 g : 0.5 ml CDCl3 di-2-pyridyl diketone Assign. Shift(ppm)
A 8.567 B 8.184 C 7.918 D 7.479
Hz ppm Int.771.06 8.610 448 770.13 8.600 577 769.38 8.591 562 768.44 8.581 552 766.38 8.558 515 765.38 8.547 632 764.69 8.539 601 763.69 8.528 586 739.25 8.255 411 738.25 8.244 535 737.81 8.239 540 736.81 8.228 451 731.44 8.168 812 730.44 8.156 1000 730.00 8.151 961 729.06 8.141 782 716.94 8.006 651 715.25 7.987 650 709.44 7.922 974 707.75 7.903 893 701.69 7.835 524 699.94 7.816 499 675.81 7.546 722 674.38 7.530 730 671.06 7.493 644 669.63 7.477 651 668.31 7.463 511 666.88 7.447 474 663.56 7.410 461 662.13 7.394 442
in CDCl3
KBr disc
nujol mull
