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Hexamethylenetetramine, monomandelate

View entire compound with spectra: 2 NMR, 1 FTIR, and 1 Raman

Hexamethylenetetramine, monomandelate
SpectraBase Compound ID E895HzJrDUR
InChI InChI=1S/C8H8O3.C6H12N4/c9-7(8(10)11)6-4-2-1-3-5-6;1-7-2-9-4-8(1)5-10(3-7)6-9/h1-5,7,9H,(H,10,11);1-6H2
InChIKey UXNFIJPHRQEWRQ-UHFFFAOYSA-N
Mol Weight 292.34 g/mol
Molecular Formula C14H20N4O3
Exact Mass 292.153541 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID CoHNGYP2goL
Name Hexamethylenetetramine, monomandelate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 292.153540517 u
Formula C14H20N4O3
InChI InChI=1S/C8H8O3.C6H12N4/c9-7(8(10)11)6-4-2-1-3-5-6;1-7-2-9-4-8(1)5-10(3-7)6-9/h1-5,7,9H,(H,10,11);1-6H2
InChIKey UXNFIJPHRQEWRQ-UHFFFAOYSA-N
Molecular Weight 292.339 g/mol
SMILES OC(C(C1=CC=CC=C1)O)=O.C1N2CN3CN1CN(C2)C3
Spectrum/Structure Validation Score (Raman) 0.850377