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Captodiamine

View entire compound with spectra: 1 FTIR, 1 Raman, 4 MS (GC), and 10 MS (LC)

Captodiamine
SpectraBase Compound ID GVeKqoFI42e
InChI InChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3
InChIKey IZLPZXSZLLELBJ-UHFFFAOYSA-N
Mol Weight 359.59 g/mol
Molecular Formula C21H29NS2
Exact Mass 359.174142 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID 3okFaCVyqfO
Name Captodiamine
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 359.174142286 u
Formula C21H29NS2
InChI InChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3
InChIKey IZLPZXSZLLELBJ-UHFFFAOYSA-N
Molecular Weight 359.590 g/mol
SMILES CN(CCSC(C1=CC=CC=C1)C1=CC=C(SCCCC)C=C1)C
Spectrum/Structure Validation Score (Raman) 0.972254