2,3-DIPHENYL-5-(2-THIENYL)TETRAZOLIUM CHLORIDE(38800-20-3) MS
Product Name2,3-DIPHENYL-5-(2-THIENYL)TETRAZOLIUM CHLORIDE
CAS38800-20-3
Molecular FormulaC17H13ClN4S
Molecular Weight340.83
InChIInChI=1S/C17H13N4S.ClH/c1-3-8-14(9-4-1)20-18-17(16-12-7-13-22-16)19-21(20)15-10-5-2-6-11-15;/h1-13H;1H/q+1;/p-1
InChIKey RLHVMOZOYHDIGV-UHFFFAOYSA-M
SmilesN1(N=C(C2SC=CC=2)N=[N+]1C1C=CC=CC=1)C1=CC=CC=C1.[Cl-]
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MassMS-NW-8376 2,3-diphenyl-5-(2-thienyl)-2H-tetrazolium chloride C17H13ClN4S (Mass of molecular ion: 340)
Source Temperature: 240 °C Sample Temperature: 200 °C Direct, 75 eV
17.0 1.3 18.0 7.4 27.0 1.7 28.0 7.7 31.0 1.3 35.0 1.8 36.0 19.4 37.0 1.2 38.0 7.2 39.0 6.4 40.0 1.1 41.0 4.5 43.0 1.1 45.0 4.3 50.0 2.0 51.0 6.4 52.0 2.9 58.0 2.8 63.0 6.0 64.0 22.8 65.0 8.0 66.0 1.6 69.0 2.3 70.0 1.0 75.0 1.1 76.0 1.2 77.0 8.6 78.0 3.8 90.0 1.3 91.0 100.0 92.0 16.4 93.0 3.4 109.0 5.1 110.0 2.5 115.0 1.3 139.0 1.1 140.0 1.3 166.0 1.5 167.0 6.4 168.0 2.0 169.0 1.4 171.0 4.8 172.0 3.1 173.0 1.9 185.0 2.8 186.0 4.9 199.0 2.3 200.0 46.5 201.0 9.3 202.0 3.3 236.0 1.0 261.0 1.2 262.0 1.5 275.0 2.4 276.0 8.4 277.0 1.9 306.0 1.0 352.0 1.8 400.0 1.4
400 MHz in D2O
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1H NMR 399.65 MHz C17 H13 Cl N4 S 0.035 g : 0.5 ml D2O 2,3-diphenyl-5-(2-thienyl)-2H-tetrazolium chloride 
Assign. Shift(ppm)
A 8.220 B 7.974 C 7.818 D 7.742 E 7.685 F 7.409
Hz ppm Int.3287.84 8.227 261 3286.62 8.224 275 3284.06 8.218 286 3282.84 8.215 269 3190.06 7.983 283 3188.84 7.980 281 3185.06 7.970 303 3183.84 7.967 271 3134.16 7.843 107 3132.81 7.839 191 3131.47 7.836 120 3127.32 7.826 137 3125.49 7.821 432 3124.51 7.819 211 3123.66 7.816 169 3119.38 7.806 176 3118.04 7.802 282 3116.70 7.799 187 3104.25 7.768 48 3103.88 7.767 48 3102.42 7.763 85 3100.34 7.758 432 3099.00 7.755 497 3098.14 7.753 275 3093.87 7.742 252 3091.67 7.736 1000 3090.09 7.732 712 3084.96 7.720 44 3083.01 7.715 40 3081.91 7.712 41 3079.35 7.706 196 3077.88 7.702 674 3075.56 7.696 239 3070.43 7.683 646 3068.97 7.680 486 3063.60 7.666 150 3061.77 7.662 276 3059.81 7.657 58 2965.33 7.420 286 2961.55 7.411 286 2960.33 7.408 270 2956.54 7.398 259
in CDCl3
KBr disc
