Ammonium dihydrogencitrate(4450-94-6) MS
Product NameAmmonium dihydrogencitrate
CAS4450-94-6
Molecular FormulaC6H11NO7
Molecular Weight209.15
InChIInChI=1S/C6H8O7.H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3
InChIKey BWKOZPVPARTQIV-UHFFFAOYSA-N
SmilesC(O)(C(=O)O)(CC(=O)O)CC(=O)O.N
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MassMS-IW-4089 ammonium dihydrogen citrate C6H11NO7 (Mass of molecular ion: 209)
Source Temperature: 170 °C Sample Temperature: 170 °C Direct, 75 eV
14.0 1.9 15.0 6.8 16.0 1.5 17.0 3.5 18.0 15.2 19.0 1.5 26.0 1.3 27.0 4.5 28.0 10.2 29.0 6.9 31.0 5.1 37.0 1.3 38.0 2.7 39.0 13.7 40.0 9.0 41.0 3.6 42.0 53.0 43.0 72.8 44.0 17.1 45.0 20.3 53.0 1.2 55.0 2.7 56.0 32.8 57.0 4.1 58.0 1.6 59.0 1.3 60.0 38.8 61.0 4.1 67.0 1.3 68.0 2.7 69.0 18.3 70.0 1.0 71.0 1.7 74.0 1.0 84.0 52.8 85.0 4.2 86.0 1.5 87.0 73.4 88.0 2.7 102.0 43.6 103.0 2.1 111.0 42.3 112.0 6.2 115.0 4.1 128.0 1.2 129.0 100.0 130.0 6.9 131.0 1.1 133.0 1.2 138.0 1.4 139.0 3.4 147.0 22.1 148.0 1.4 157.0 1.1
parameter in D2O
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1H NMR 300 MHz C6 H11 N O7 0.039 g : 0.5 ml D2O ammonium dihydrogen citrate 
Parameter ppm Hz
D(A) 2.889 D(B) 2.767 J(A,B) -15.4
Hz ppm Int.875.95 2.920 442 860.55 2.868 1000 836.25 2.787 1000 820.85 2.736 442
in D2O
KBr disc
nujol mull
