Di-o-tolylguanidine(97-39-2) MS
Product NameDi-o-tolylguanidine
CAS97-39-2
Molecular FormulaC15H17N3
Molecular Weight239.32
InChIInChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)
InChIKey OPNUROKCUBTKLF-UHFFFAOYSA-N
SmilesN(C1=CC=CC=C1C)C(=N)NC1=CC=CC=C1C
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MassMS-NW-0468 1,3-di(o-tolyl)guanidine C15H17N3 (Mass of molecular ion: 239)
Source Temperature: 230 °C Sample Temperature: 140 °C Direct, 75 eV
18.0 2.2 28.0 1.3 39.0 2.0 41.0 1.1 43.0 1.9 51.0 1.2 55.0 1.3 57.0 2.3 65.0 6.0 66.0 1.3 69.0 1.7 70.0 1.0 71.0 1.4 77.0 3.2 78.0 1.7 79.0 2.6 81.0 1.3 83.0 1.6 85.0 1.5 89.0 1.8 90.0 1.4 91.0 7.6 92.0 1.3 95.0 1.0 97.0 1.7 104.0 2.9 105.0 1.1 106.0 18.9 107.0 100.0 108.0 7.4 116.0 4.1 117.0 1.1 118.0 1.0 118.5 2.0 127.0 1.0 131.0 3.7 132.0 4.8 133.0 11.8 134.0 1.0 222.0 1.5 224.0 7.5 225.0 1.3 238.0 4.7 239.0 47.2 240.0 8.5
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C15 H17 N3 0.039 g : 0.5 ml DMSO-d6 1,3-di(o-tolyl)guanidine 
Assign. Shift(ppm)
A 7.5 B 7.12 C 7.065 D 6.826 E 5.09 F 2.185
Hz ppm Int.2847.78 7.126 200 2840.33 7.108 219 2831.67 7.086 107 2830.93 7.084 106 2830.57 7.083 106 2823.85 7.066 190 2816.41 7.048 106 2735.47 6.845 127 2734.62 6.843 126 2728.03 6.827 205 2727.17 6.824 209 2720.70 6.808 92 2719.73 6.806 97 2036.50 5.096 52 873.54 2.186 1000
in DMSO-d6
in CDCl3
CCl4 solution
KBr disc
nujol mull
