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Pigment orange 4

View entire compound with spectra: 1 NMR, and 1 FTIR

Pigment orange 4
SpectraBase Compound ID E2oM0n2fXYT
InChI InChI=1S/C24H18ClN3O3/c1-31-21-13-7-6-12-20(21)26-24(30)17-14-15-8-2-3-9-16(15)22(23(17)29)28-27-19-11-5-4-10-18(19)25/h2-14,29H,1H3,(H,26,30)/b28-27+
InChIKey JTQKCKKCPPSKRQ-BYYHNAKLSA-N
Mol Weight 431.88 g/mol
Molecular Formula C24H18ClN3O3
Exact Mass 431.103669 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KL4QPzgf9rx
Name Pigment orange 4
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 431.103669149 u
Formula C24H18ClN3O3
InChI InChI=1S/C24H18ClN3O3/c1-31-21-13-7-6-12-20(21)26-24(30)17-14-15-8-2-3-9-16(15)22(23(17)29)28-27-19-11-5-4-10-18(19)25/h2-14,29H,1H3,(H,26,30)/b28-27+
InChIKey JTQKCKKCPPSKRQ-BYYHNAKLSA-N
Molecular Weight 431.879 g/mol
SMILES N(C(C1=CC2=C(C(=C1O)\N=N\C1=C(C=CC=C1)Cl)C=CC=C2)=O)C1=C(C=CC=C1)OC