5-MERCAPTO-1-(4-METHOXYPHENYL)-1H-TETRAZOLE(13980-76-2) IR1
Product Name5-MERCAPTO-1-(4-METHOXYPHENYL)-1H-TETRAZOLE
CAS13980-76-2
Molecular FormulaC8H8N4OS
Molecular Weight208.24
InChIInChI=1S/C8H8N4OS/c1-13-7-4-2-6(3-5-7)12-8(14)9-10-11-12/h2-5H,1H3,(H,9,11,14)
InChIKey UFALKIBIWOKBDL-UHFFFAOYSA-N
SmilesN1(C2=CC=C(OC)C=C2)C(=S)N=NN1
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MassMS-KW-0197 1-(p-methoxyphenyl)-1H-tetrazole-5-thiol C8H8N4OS (Mass of molecular ion: 208)
Source Temperature: 170 °C Sample Temperature: 140 °C Direct, 75 eV
15.0 2.0 18.0 4.8 26.0 1.4 27.0 1.9 28.0 12.0 29.0 1.2 32.0 1.3 34.0 1.0 37.0 1.2 38.0 3.0 39.0 4.6 41.0 1.4 43.0 8.5 44.0 1.5 45.0 2.0 50.0 4.2 51.0 7.0 52.0 7.0 53.0 3.7 59.0 1.1 61.0 1.1 62.0 2.5 63.0 8.4 64.0 11.9 65.0 2.4 66.0 1.8 69.0 1.1 70.0 1.4 74.0 2.6 75.0 1.6 76.0 2.3 77.0 6.7 78.0 9.7 79.0 1.8 80.0 4.8 82.5 4.9 83.0 1.3 90.0 5.4 91.0 2.4 92.0 4.7 93.0 1.2 95.0 1.9 96.0 1.4 103.0 1.6 105.0 7.7 106.0 4.5 107.0 2.9 108.0 1.3 121.0 3.9 122.0 14.8 123.0 1.8 124.0 1.0 133.0 28.0 134.0 5.1 137.0 1.1 138.0 2.0 147.0 8.6 148.0 22.5 149.0 3.8 150.0 40.5 151.0 3.9 152.0 2.3 153.0 9.2 165.0 100.0 166.0 10.1 167.0 5.3 180.0 2.4 208.0 71.1 209.0 8.0 210.0 3.9
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H8 N4 O S 0.031 g : 0.5 ml DMSO-d6 1-(p-methoxyphenyl)-1H-tetrazole-5-thiol 
Assign. Shift(ppm)
A 7.759 B 7.152 C 3.849
Hz ppm Int.3108.89 7.780 37 3105.59 7.771 249 3103.52 7.766 97 3100.83 7.759 34 3098.75 7.754 95 3096.56 7.749 267 3093.26 7.740 36 2866.33 7.173 41 2862.92 7.164 264 2860.84 7.159 99 2856.08 7.147 91 2853.88 7.141 243 2850.59 7.133 32 1538.33 3.850 1000
in DMSO-d6
KBr disk
Nujol
