[2-[Benzyl(carboxymethyl)amino]ethylimino]diacetic acid(65311-06-0) IR1

Product Name[2-[Benzyl(carboxymethyl)amino]ethylimino]diacetic acid

Molecular FormulaC15H20N2O6

Molecular Weight324.33

InChIInChI=1S/C15H20N2O6/c18-13(19)9-16(8-12-4-2-1-3-5-12)6-7-17(10-14(20)21)11-15(22)23/h1-5H,6-11H2,(H,18,19)(H,20,21)(H,22,23)

InChIKey JUQMLGRFOBOBBJ-UHFFFAOYSA-N

SmilesC(O)(=O)CN(CCN(CC(O)=O)CC(O)=O)CC1=CC=CC=C1

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¹HNMR

IR1

IR2

Mass

MS-NW-2338          
N'-benzylethylenediamine-N,N,N'-triacetic acid
C15H20N2O6          (Mass of molecular ion:    324)

   Source Temperature: 230 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      15.0       3.3
      17.0       2.4
      18.0      11.5
      27.0       2.2
      28.0       5.5
      29.0       1.4
      30.0       2.3
      31.0       1.0
      39.0       3.5
      40.0       1.0
      41.0       4.3
      42.0      26.3
      43.0       3.4
      44.0      11.9
      45.0       1.0
      50.0       1.1
      51.0       2.5
      52.0       1.0
      54.0       1.4
      55.0       2.3
      56.0      12.1
      57.0       2.7
      58.0       4.0
      60.0       1.4
      63.0       2.1
      65.0       8.4
      70.0       3.7
      71.0       1.0
      77.0       3.0
      79.0       3.2
      83.0       1.7
      84.0       1.2
      85.0       1.5
      86.0       1.0
      88.0       2.4
      89.0       2.0
      90.0       1.5
      91.0     100.0
      92.0      10.4
      97.0       1.8
      99.0       2.5
     100.0       1.3
     101.0       3.4
     102.0       1.7
     104.0       1.5
     105.0       1.5
     106.0       1.3
     107.0       2.0
     108.0       5.7
     113.0       1.3
     114.0       1.3
     118.0       1.4
     120.0       2.4
     127.0       1.0
     129.0       1.1
     132.0       1.8
     133.0       1.6
     134.0       7.8
     135.0       1.1
     143.0       8.8
     144.0       1.1
     146.0       2.9
     147.0       1.1
     157.0       3.3
     171.0      15.1
     172.0       3.2
     175.0       1.9
     178.0      24.7
     179.0       3.0
     187.0       1.5
     192.0       1.6
     203.0       2.2
     219.0       1.3
     233.0       1.1
     248.0       1.2
     268.0       9.5
     269.0       1.8

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₅ H₂₀ N₂ O₆	0.043 g : 0.5 ml DMSO-d₆
N'-benzylethylenediamine-N,N,N'-triacetic acid

    Assign.     Shift(ppm)

      A             9.
      B             7.38
      C             7.35
      D             7.31
      E             3.964
      F             3.452
      G             3.370
      J             2.91

     Hz     ppm     Int.

   2957.04   7.400    109
   2955.03   7.395    150
   2948.43   7.378    377
   2947.15   7.375    390
   2945.13   7.370    273
   2938.36   7.353    361
   2930.66   7.334    206
   2928.28   7.328    124
   2926.27   7.323    161
   2924.25   7.318     89
   2922.97   7.314     74
   2919.49   7.306    136
   2916.19   7.297     37
   2914.36   7.293     36
   2912.90   7.289     40
   1584.21   3.964    468
   1379.61   3.453   1000
   1346.82   3.370    489
   1163.11   2.911    360

KBr disc

nujol mull

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