Cimetidine(51481-61-9) IR1
Product NameCimetidine
CAS51481-61-9
Molecular FormulaC10H16N6S
Molecular Weight252.34
InChIInChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
InChIKey AQIXAKUUQRKLND-UHFFFAOYSA-N
SmilesN(C#N)C(=NC)NCCSCC1NC=NC=1C
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MassMS-IW-3607 cimetidine C10H16N6S (Mass of molecular ion: 252)
Source Temperature: 160 °C Sample Temperature: 150 °C Direct, 75 eV
15.0 2.8 26.0 3.2 27.0 3.7 28.0 9.5 29.0 1.4 30.0 19.7 31.0 1.1 32.0 1.3 39.0 2.3 40.0 2.5 41.0 10.5 42.0 17.7 43.0 4.2 44.0 9.4 45.0 3.3 46.0 1.2 47.0 1.2 51.0 1.1 52.0 4.0 53.0 10.9 54.0 9.7 55.0 7.1 56.0 4.8 57.0 26.8 58.0 3.2 59.0 6.2 60.0 3.7 61.0 2.2 62.0 1.0 66.0 1.0 67.0 5.3 68.0 12.3 69.0 10.9 70.0 2.2 71.0 1.4 72.0 1.4 73.0 4.6 74.0 1.4 76.0 3.1 80.0 1.6 81.0 4.8 82.0 30.6 83.0 14.9 84.0 2.2 85.0 1.6 86.0 1.1 87.0 1.3 94.0 14.8 95.0 100.0 96.0 94.4 97.0 14.3 98.0 18.7 99.0 45.1 100.0 3.7 101.0 1.6 102.0 2.0 109.0 1.2 110.0 1.6 111.0 40.5 112.0 13.5 113.0 1.1 115.0 3.6 116.0 2.0 117.0 2.3 121.0 1.5 123.0 1.5 124.0 2.0 125.0 39.8 126.0 67.0 127.0 50.4 128.0 21.9 129.0 3.2 130.0 1.4 142.0 1.9 157.0 25.3 158.0 24.8 159.0 5.1 160.0 1.4 206.0 2.8 219.0 1.5 252.0 59.5 253.0 9.1 254.0 3.2
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C10 H16 N6 S 0.039 g : 0.5 ml DMSO-d6 cimetidine 
Assign. Shift(ppm)
A 11.9 B 7.482 C 7.3 D 7.18 E 3.650 F 3.310 G 2.704 J 2.567 K 2.133 ASSIGNED BY H-H COSY. J(C,G)=4.6HZ
Hz ppm Int.2869.30 7.180 61 1459.47 3.652 433 1333.82 3.338 68 1331.44 3.332 43 1327.41 3.322 138 1319.17 3.301 142 1313.30 3.287 77 1083.06 2.711 601 1078.48 2.699 597 1033.43 2.586 149 1025.92 2.568 189 1018.77 2.550 140 853.37 2.136 1000
KBr disc
nujol mull
