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
400 MHz at 60.C
parameter in CDCl3
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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
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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
in D2O
in CDCl3
KBr disc
nujol mull
