Hexamethylenetetramine(100-97-0) MS
Product NameHexamethylenetetramine
CAS100-97-0
Molecular FormulaC6H12N4
Molecular Weight140.19
InChIInChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2
InChIKey VKYKSIONXSXAKP-UHFFFAOYSA-N
SmilesN12CN3CN(CN(C3)C1)C2
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MassMS-NW-1244 1,3,5,7-tetraazatricyclo(3.3.1.1(3,7))decane C6H12N4 (Mass of molecular ion: 140)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 7.4 28.0 1.9 30.0 1.2 41.0 3.7 42.0 100.0 43.0 3.7 44.0 1.5 69.0 3.1 71.0 3.9 83.0 2.9 84.0 1.3 85.0 5.5 96.0 1.0 111.0 2.0 112.0 7.7 140.0 38.6 141.0 3.2
parameter in CDCl3
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1H NMR 300 MHz C6 H12 N4 0.049 g : 0.5 ml CDCl3 1,3,5,7-tetraazatricyclo(3.3.1.1(3,7))decane 
Parameter ppm Hz
D(A) 4.719
Hz ppm Int.1415.70 4.719 1000
in CDCl3
CCl4 solution
KBr disc
nujol mull
