Iminodiacetonitrile(628-87-5) MS
Product NameIminodiacetonitrile
CAS628-87-5
Molecular FormulaC4H5N3
Molecular Weight95.1
InChIInChI=1S/C4H5N3/c5-1-3-7-4-2-6/h7H,3-4H2
InChIKey BSRDNMMLQYNQQD-UHFFFAOYSA-N
SmilesN(CC#N)CC#N
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MassMS-IW-3711 iminodiacetonitrile C4H5N3 (Mass of molecular ion: 95)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
14.0 2.1 15.0 3.1 26.0 4.6 27.0 22.8 28.0 69.5 29.0 5.1 30.0 3.3 38.0 8.8 39.0 12.9 40.0 49.9 41.0 57.5 42.0 22.9 43.0 5.9 52.0 1.3 53.0 13.6 54.0 1.5 55.0 15.2 66.0 3.9 67.0 51.5 68.0 72.3 69.0 53.1 70.0 2.4 94.0 100.0 95.0 51.4 96.0 2.7
parameter in CDCl3
400 MHz at 60.C
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1H NMR 300 MHz C4 H5 N3 0.038 g : 0.5 ml CDCl3 at 60C iminodiacetonitrile 
Parameter ppm Hz
D(A) 3.710 D(B) 1.83 J(A,B) 6.6
Hz ppm Int.1116.32 3.721 978 1109.74 3.699 1000 549.09 1.830 25
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1H NMR 399.65 MHz C4 H5 N3 0.038 g : 0.5 ml CDCl3 iminodiacetonitrile Assign. Shift(ppm)
A 3.710 B 1.8 J(A,B)=6.6HZ
Hz ppm Int.1489.50 3.728 23 1486.21 3.719 962 1483.03 3.711 47 1479.61 3.703 1000
in CDCl3
in D2O
KBr disc
nujol mull
