Benzethonium chloride(121-54-0) 1H NMR
Product NameBenzethonium chloride
CAS121-54-0
Molecular FormulaC27H42ClNO2
Molecular Weight448.08
InChIInChI=1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1
InChIKey UREZNYTWGJKWBI-UHFFFAOYSA-M
SmilesC1(C(C)(C)CC(C)(C)C)=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1.[Cl-]
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MassMS2002-01207WA benzethonium chloride C27H42ClNO2 (Mass of molecular ion: 447)
Source Temperature: 250 °C Sample Temperature: 35 °C Direct, 70 eV
29.0 1.6 39.0 1.8 41.0 2.5 42.0 2.2 43.0 1.5 44.0 1.5 56.0 1.0 57.0 4.9 58.0 100.0 59.0 4.0 63.0 1.6 65.0 2.4 72.0 6.4 89.0 2.0 91.0 28.7 92.0 2.3 106.0 1.5 116.0 16.2 117.0 1.5 118.0 1.1 126.0 4.6 128.0 1.5 134.0 20.1 135.0 3.3 161.0 1.1 192.0 1.6 250.0 3.3 320.0 1.0
KBr disc
nujol mull
