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Mescaline sulfate dihydrate in kbr

View entire compound with spectra: 1 Raman

Mescaline sulfate dihydrate in kbr
SpectraBase Compound ID AsQPkLlySDm
InChI InChI=1S/2C11H17NO3.H2O4S.2H2O/c2*1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3;1-5(2,3)4;;/h2*6-7H,4-5,12H2,1-3H3;(H2,1,2,3,4);2*1H2
InChIKey NJWNYORPNWGARR-UHFFFAOYSA-N
Mol Weight 556.62 g/mol
Molecular Formula C22H40N2O12S
Exact Mass 556.230196 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID qAhRL9QrKm
Name Mescaline sulfate dihydrate in kbr
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 556.230195898 u
Formula C22H40N2O12S
InChI InChI=1S/2C11H17NO3.H2O4S.2H2O/c2*1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3;1-5(2,3)4;;/h2*6-7H,4-5,12H2,1-3H3;(H2,1,2,3,4);2*1H2
InChIKey NJWNYORPNWGARR-UHFFFAOYSA-N
Molecular Weight 556.624 g/mol
SMILES NCCC1=CC(=C(C(=C1)OC)OC)OC.OS(=O)(=O)O.O.O.NCCC1=CC(=C(C(=C1)OC)OC)OC
Spectrum/Structure Validation Score (Raman) 0.924712