1-METHYLISOQUINOLINE(1721-93-3) MS
Product Name1-METHYLISOQUINOLINE
CAS1721-93-3
Molecular FormulaC10H9N
Molecular Weight143.19
InChIInChI=1S/C10H9N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-7H,1H3
InChIKey PBYMYAJONQZORL-UHFFFAOYSA-N
SmilesC1(C)C2=C(C=CC=C2)C=CN=1
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MassMS-IW-3008 1-methylisoquinoline C10H9N (Mass of molecular ion: 143)
Source Temperature: 190 °C Sample Temperature: 160 °C Reservoir, 75 eV
39.0 2.3 50.0 2.9 51.0 4.1 52.0 1.1 57.5 1.4 58.5 4.2 62.0 1.9 63.0 4.1 65.0 1.3 70.5 2.0 71.5 3.7 74.0 2.4 75.0 4.0 76.0 2.7 77.0 3.4 87.0 1.0 88.0 1.0 89.0 3.3 90.0 1.2 101.0 4.3 102.0 2.8 103.0 2.1 113.0 1.3 114.0 1.9 115.0 28.3 116.0 12.7 117.0 2.4 128.0 10.5 129.0 1.1 140.0 1.9 141.0 1.5 142.0 10.9 143.0 100.0 144.0 11.4 149.0 1.1
parameter in CCl4
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1H NMR 300 MHz C10 H9 N 5 wt% in CCl4 1-methylisoquinoline 
Parameter ppm Hz
D(A) 8.291 D(B) 7.363 D(C) 7.689 D(D) 7.548 D(E) 7.471 D(F) 8.013 D(G) 2.889 J(A,B) 5.78 J(A,C) 0.25 J(A,D) 0.10 J(A,E) 0.26 J(A,F) -0.10 J(A,G) 0.35 J(B,C) -0.37 J(B,D) 0.09 J(B,E) -0.09 J(B,F) 0.94 J(B,G) -0.65 J(C,D) 8.25 J(C,E) 1.31 J(C,F) 0.76 J(C,G) 0.03 J(D,E) 6.88 J(D,F) 1.23 J(D,G) 0.0 J(E,F) 8.46 J(E,G) 0.03 J(F,G) 0.0 BALKAU,F. & HEFFERNAN,M.L. AUST.J.CHEM. 24, 2311 (1971)
Hz ppm Int.2490.26 8.301 176 2484.46 8.282 183 2408.84 8.029 88 2408.14 8.027 85 2407.53 8.025 91 2406.67 8.022 50 2399.92 8.000 101 2399.26 7.998 98 2398.41 7.995 55 2310.68 7.702 77 2302.97 7.677 114 2272.67 7.576 63 2271.36 7.571 67 2265.86 7.553 112 2264.55 7.548 132 2263.24 7.544 49 2257.80 7.526 85 2256.39 7.521 75 2249.03 7.497 90 2247.46 7.492 91 2242.12 7.474 55 2240.66 7.469 120 2239.25 7.464 81 2233.85 7.446 49 2232.44 7.441 45 2211.82 7.373 118 2205.97 7.353 113 866.75 2.889 1000
in CDCl3
liquid film
