3-Bromo-2,5,6-trimethoxybenzoic acid(101460-22-4) MS
Product Name3-Bromo-2,5,6-trimethoxybenzoic acid
CAS101460-22-4
Molecular FormulaC10H11BrO5
Molecular Weight291.1
InChIInChI=1S/C10H11BrO5/c1-14-6-4-5(11)8(15-2)7(10(12)13)9(6)16-3/h4H,1-3H3,(H,12,13)
InChIKey YHDRAWVCUZZYCU-UHFFFAOYSA-N
SmilesC(O)(=O)C1=C(OC)C(OC)=CC(Br)=C1OC
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MassMS-IW-7696 3-bromo-2,5,6-trimethoxybenzoic acid C10H11BrO5 (Mass of molecular ion: 290)
Source Temperature: 170 °C Sample Temperature: 160 °C Direct, 75 eV
15.0 2.2 28.0 1.2 38.0 1.0 39.0 1.7 44.0 1.6 45.0 1.0 49.0 1.0 50.0 2.5 51.0 1.7 53.0 10.8 59.0 2.8 61.0 1.3 62.0 1.2 63.0 1.2 65.0 1.9 66.0 2.2 69.0 3.1 77.0 7.6 78.0 1.5 79.0 1.6 83.0 1.0 92.0 1.1 93.0 4.3 94.0 1.4 95.0 1.2 107.0 1.4 108.0 1.5 109.0 1.9 121.0 1.1 122.0 1.9 123.0 1.7 124.0 1.5 129.0 2.8 130.0 2.6 131.0 1.3 135.0 1.0 137.0 2.0 138.0 1.7 145.0 1.2 151.0 1.1 153.0 1.8 157.0 1.7 159.0 1.6 166.0 1.6 167.0 1.7 173.0 1.6 175.0 1.2 181.0 4.8 185.0 1.2 186.0 1.8 187.0 2.8 188.0 2.2 189.0 2.0 196.0 2.4 200.0 1.6 201.0 3.1 202.0 1.2 203.0 3.4 204.0 1.0 205.0 1.1 214.0 2.8 215.0 24.7 216.0 7.2 217.0 24.7 218.0 5.0 219.0 1.5 229.0 4.7 230.0 2.3 231.0 5.9 232.0 2.6 233.0 1.9 242.0 1.1 243.0 14.0 244.0 8.2 245.0 18.6 246.0 9.9 247.0 14.1 248.0 3.7 249.0 8.5 257.0 5.6 258.0 2.2 259.0 6.9 260.0 2.3 261.0 2.0 272.0 2.5 273.0 3.3 274.0 2.8 275.0 26.1 276.0 2.7 277.0 22.8 278.0 2.4 290.0 100.0 291.0 11.3 292.0 98.7 293.0 11.0 294.0 1.5 304.0 1.0 306.0 1.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C10 H11 Br O5 0.040 g : 0.5 ml CDCl3 3-bromo-2,5,6-trimethoxybenzoic acid 
Assign. Shift(ppm)
A 11. B 7.153 C *1 3.925 D *1 3.909 E *1 3.869
Hz ppm Int.2858.89 7.154 266 1568.60 3.925 1000 1562.50 3.910 931 1546.33 3.870 710
in CDCl3
KBr disc
nujol mull
