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4-(2-Isobutyrylamino-benzoylamino)-benzoic acid

View entire compound with spectra: 2 NMR, 1 FTIR, and 2 MS (GC)

4-(2-Isobutyrylamino-benzoylamino)-benzoic acid
SpectraBase Compound ID Lup96ExuI4o
InChI InChI=1S/C18H18N2O4/c1-11(2)16(21)20-15-6-4-3-5-14(15)17(22)19-13-9-7-12(8-10-13)18(23)24/h3-11H,1-2H3,(H,19,22)(H,20,21)(H,23,24)
InChIKey WWTPDWGPDZPINT-UHFFFAOYSA-N
Mol Weight 326.35 g/mol
Molecular Formula C18H18N2O4
Exact Mass 326.126657 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FH79Xe8cd5f
Name 4-(2-Isobutyrylamino-benzoylamino)-benzoic acid
Comments Computed using HOSE algorithm
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Exact Mass 326.126657064 u
Formula C18H18N2O4
InChI InChI=1S/C18H18N2O4/c1-11(2)16(21)20-15-6-4-3-5-14(15)17(22)19-13-9-7-12(8-10-13)18(23)24/h3-11H,1-2H3,(H,19,22)(H,20,21)(H,23,24)
InChIKey WWTPDWGPDZPINT-UHFFFAOYSA-N
Molecular Weight 326.352 g/mol
SMILES C(C1=C(NC(=O)C(C)C)C=CC=C1)(NC=1C=CC(C(=O)O)=CC1)=O