3-Aminobenzeneboronic acid hemisulfate salt(66472-86-4) MS
Product Name3-Aminobenzeneboronic acid hemisulfate salt
CAS66472-86-4
Molecular FormulaC12H18B2N2O8S
Molecular Weight371.96692
InChIInChI=1S/2C6H8BNO2.H2O4S/c2*8-6-3-1-2-5(4-6)7(9)10;1-5(2,3)4/h2*1-4,9-10H,8H2;(H2,1,2,3,4)
InChIKey UKTAURVTSWDIQR-UHFFFAOYSA-N
SmilesS(=O)(=O)(O[H])O[H].O([H])B(C1C([H])=C([H])C([H])=C(C=1[H])N([H])[H])O[H].O([H])B(C1C([H])=C([H])C([H])=C(C=1[H])N([H])[H])O[H]
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MassMS2006-02876WA m-aminophenylboronic acid hemisulfate C6H8BNO2 1/2H2O4S (Mass of molecular ion: 137)
Source Temperature: 250 °C Sample Temperature: 280 °C Direct, 70 eV
18.0 3.1 28.0 2.2 37.0 1.4 38.0 2.9 39.0 7.7 40.0 2.5 41.0 2.8 44.0 3.1 46.5 3.5 50.0 2.4 51.0 2.6 52.0 3.0 53.0 1.0 54.0 2.9 61.0 1.2 62.0 1.8 63.0 3.5 64.0 2.0 65.0 13.7 66.0 26.7 67.0 3.5 74.0 1.0 76.0 1.0 77.0 1.1 78.0 1.6 91.0 1.1 92.0 10.6 93.0 100.0 94.0 6.9
in DMSO-d6
in DMSO-d6
KBr disc
nujol mull
