2-Pyridinecarboxaldehyde(1121-60-4) MS
Product Name2-Pyridinecarboxaldehyde
CAS1121-60-4
Molecular FormulaC6H5NO
Molecular Weight107.11
InChIInChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H
InChIKey CSDSSGBPEUDDEE-UHFFFAOYSA-N
SmilesC1(C=O)=NC=CC=C1
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MassMS-NW-0997 2-pyridinecarbaldehyde C6H5NO (Mass of molecular ion: 107)
Source Temperature: 250 °C Sample Temperature: 130 °C Reservoir, 75 eV
18.0 1.3 26.0 4.8 27.0 5.1 28.0 2.0 29.0 3.9 37.0 2.0 38.0 2.6 39.0 5.1 49.0 2.6 50.0 12.4 51.0 30.8 52.0 54.9 53.0 6.4 75.0 1.8 76.0 2.1 77.0 1.0 78.0 34.7 79.0 100.0 80.0 5.9 107.0 20.1 108.0 1.5
parameter in DMSO-d6
90 MHz in CDCl3
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1H NMR 300 MHz C6 H5 N O 30 % in DMSO 2-pyridinecarbaldehyde 
Parameter ppm Hz
D(A) 9.03 D(B) 7.88 D(C) 8.17 D(D) 8.31 D(E) 10.24 J(A,B) 4.6 J(A,C) 1.8 J(A,D) 1.0 J(A,E) 0.0 J(B,C) 7.7 J(B,D) 1.3 J(B,E) 0.0 J(C,D) 8.3 J(C,E) 0.0 J(D,E) 0.3 BRUEGEL,W. Z.ELEKTROCHEM.BER.BUNSENGES.PHYS.CHEM. 66, 159 (1962)
Hz ppm Int.3072.01 10.240 1000 2712.67 9.042 179 2711.68 9.039 215 2710.97 9.037 218 2709.95 9.033 194 2708.08 9.027 197 2707.10 9.024 224 2706.40 9.021 221 2705.38 9.018 186 2497.55 8.325 224 2496.53 8.322 151 2490.28 8.301 218 2489.27 8.298 330 2459.63 8.199 165 2457.86 8.193 165 2451.90 8.173 234 2450.16 8.167 239 2443.68 8.146 135 2441.92 8.140 132 2370.61 7.902 173 2369.28 7.898 173 2366.01 7.887 175 2364.68 7.882 179 2362.96 7.877 161 2361.62 7.872 150 2358.36 7.861 145 2357.02 7.857 140
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1H NMR 89.56 MHz C6 H5 N O 0.02 ml : 0.5 ml CDCl3 2-pyridinecarbaldehyde Assign. Shift(ppm)
A 10.09 B 8.80 C 7.96 D 7.88 E 7.541
Hz ppm Int.904.00 10.094 1000 903.31 10.087 998 790.88 8.831 188 789.38 8.814 136 786.19 8.779 167 785.88 8.775 157 713.63 7.969 348 712.56 7.957 404 711.81 7.948 281 711.25 7.942 588 710.25 7.931 438 706.81 7.893 227 706.13 7.885 235 705.19 7.874 229 704.50 7.867 217 681.31 7.608 308 678.94 7.581 225 676.56 7.555 289 674.75 7.535 191 674.31 7.530 233 672.38 7.508 174 669.88 7.480 154 667.63 7.455 167
in CDCl3
liquid film
