o-Cresolphthalein(596-27-0) MS
Product Nameo-Cresolphthalein
CAS596-27-0
Molecular FormulaC22H18O4
Molecular Weight346.38
InChIInChI=1S/C22H18O4/c1-13-11-15(7-9-19(13)23)22(16-8-10-20(24)14(2)12-16)18-6-4-3-5-17(18)21(25)26-22/h3-12,23-24H,1-2H3
InChIKey CPBJMKMKNCRKQB-UHFFFAOYSA-N
SmilesC1(=O)C2=C(C=CC=C2)C(C2=CC=C(O)C(C)=C2)(C2=CC=C(O)C(C)=C2)O1
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MassMS-NW-0388 o-cresolphthalein C22H18O4 (Mass of molecular ion: 346)
Source Temperature: 170 °C Sample Temperature: 170 °C Direct, 75 eV
18.0 1.3 28.0 1.0 39.0 2.2 51.0 2.3 52.0 1.0 53.0 1.6 55.0 1.5 63.0 1.4 75.0 1.4 76.0 4.3 77.0 8.4 78.0 1.6 79.0 2.5 88.0 1.0 89.0 1.0 91.0 1.2 94.5 1.0 101.0 2.0 104.0 4.6 105.0 2.5 106.5 1.1 107.0 3.9 108.0 1.2 113.0 2.8 115.0 2.0 119.0 1.2 119.5 2.6 120.0 1.2 121.0 1.0 125.0 1.1 126.0 1.3 127.0 1.4 128.0 1.6 129.0 1.0 133.0 1.1 134.0 2.2 135.0 15.0 136.0 2.1 139.0 1.8 141.0 1.0 143.0 1.7 143.5 2.4 150.0 1.4 151.0 1.7 152.0 4.0 153.0 2.4 155.0 1.4 163.0 1.4 164.0 2.5 165.0 7.4 166.0 2.2 168.0 3.0 169.0 1.0 173.0 4.7 176.0 1.1 178.0 1.0 181.0 2.9 182.0 1.3 183.0 1.0 189.0 1.8 194.0 2.7 195.0 8.3 196.0 2.0 202.0 2.8 203.0 1.0 210.0 1.0 211.0 11.6 212.0 2.0 213.0 1.8 214.0 1.7 215.0 2.8 225.0 1.6 226.0 2.7 227.0 1.5 228.0 1.4 229.0 1.2 231.0 1.2 238.0 1.2 239.0 41.3 240.0 7.7 241.0 1.8 242.0 1.2 244.0 1.5 245.0 1.1 255.0 2.2 256.0 1.1 257.0 2.1 258.0 2.5 259.0 1.0 269.0 1.6 271.0 2.3 272.0 1.2 273.0 1.0 285.0 14.2 286.0 3.9 287.0 100.0 288.0 22.3 289.0 3.1 301.0 19.6 302.0 43.1 303.0 10.0 304.0 1.3 317.0 1.2 329.0 1.1 331.0 5.4 332.0 1.4 345.0 3.0 346.0 55.5 347.0 13.5 348.0 2.1
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C22 H18 O4 0.037 g : 0.5 ml DMSO-d6 o-cresolphthalein 
Assign. Shift(ppm)
A 9.58 B 7.896 C 7.806 D 7.774 E 7.632 F 6.986 G 6.923 J 6.780 K 2.079
Hz ppm Int.3828.43 9.580 483 3159.48 7.906 83 3151.86 7.887 99 3121.95 7.812 75 3120.88 7.810 60 3115.08 7.795 79 3114.01 7.792 69 3108.98 7.780 109 3102.26 7.763 38 3101.50 7.761 43 3057.71 7.651 50 3056.49 7.648 46 3050.69 7.634 66 3049.93 7.632 72 3043.06 7.615 43 3041.84 7.612 36 2793.12 6.989 169 2790.99 6.984 194 2772.67 6.938 99 2770.23 6.932 79 2764.28 6.917 127 2761.84 6.911 111 2713.17 6.789 246 2704.77 6.768 194 830.99 2.080 1000
in DMSO-d6
KBr disc
nujol mull
