2-Bromo-4-butanolide(5061-21-2) MS
Product Name2-Bromo-4-butanolide
CAS5061-21-2
Molecular FormulaC4H5BrO2
Molecular Weight164.99
InChIInChI=1S/C4H5BrO2/c5-3-1-2-7-4(3)6/h3H,1-2H2
InChIKey LFJJGHGXHXXDFT-UHFFFAOYSA-N
SmilesO1CCC(Br)C1=O
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MassMS-NW-5817 2-bromo-4-butanolide C4H5BrO2 (Mass of molecular ion: 164)
Source Temperature: 250 °C Sample Temperature: 190 °C Reservoir, 75 eV
26.0 3.8 27.0 14.2 28.0 1.4 29.0 3.9 38.0 1.1 39.0 9.8 40.0 2.2 41.0 100.0 42.0 3.6 55.0 7.1 107.0 1.4 109.0 1.1 120.0 3.2 122.0 3.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C4 H5 Br O2 0.05 ml : 0.5 ml CDCl3 2-bromo-4-butanolide 
Assign. Shift(ppm)
A *1 4.53 B *1 4.48 C 4.468 D *2 2.853 E *2 2.518
Hz ppm Int.1819.09 4.552 205 1817.02 4.547 35 1812.87 4.537 230 1809.94 4.529 428 1803.71 4.514 466 1801.39 4.508 417 1795.17 4.492 431 1791.63 4.483 786 1788.33 4.475 853 1784.18 4.465 993 1782.71 4.461 345 1780.88 4.457 1000 1779.42 4.453 291 1777.83 4.449 70 1774.90 4.442 241 1771.61 4.433 240 1160.16 2.903 163 1153.08 2.886 191 1152.34 2.884 216 1151.61 2.882 190 1145.39 2.866 334 1144.53 2.864 215 1143.92 2.863 204 1138.43 2.849 242 1137.82 2.848 281 1136.84 2.845 332 1130.74 2.830 240 1130.00 2.828 245 1129.39 2.826 249 1122.31 2.809 189 1019.41 2.551 209 1016.11 2.543 398 1012.82 2.535 313 1011.35 2.531 68 1009.89 2.527 388 1006.59 2.519 216 1004.88 2.515 183 1001.59 2.507 341 998.29 2.498 267 995.36 2.491 323 992.07 2.483 179
in CDCl3
liquid film
