| SpectraBase Spectrum ID |
79lCLA8R5gG |
| Name |
4-[2-(Methylphenethylamino)ethyl]pyrocatechol, fumarate(2:1)(salt) |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
658.325416441 u |
| Formula |
C38H46N2O8 |
| InChI |
InChI=1S/2C17H21NO2.C4H4O4/c2*1-18(11-9-14-5-3-2-4-6-14)12-10-15-7-8-16(19)17(20)13-15;5-3(6)1-2-4(7)8/h2*2-8,13,19-20H,9-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+ |
| InChIKey |
SCMIIIRAZKDUEO-WXXKFALUSA-N |
| Molecular Weight |
658.792 g/mol |
| Nominal Mass |
658 u |
| SMILES |
OC(\C=C\C(O)=O)=O.OC=1C=C(C=CC1O)CCN(CCC1=CC=CC=C1)C.OC=1C=C(C=CC1O)CCN(CCC1=CC=CC=C1)C |
| Spectrum/Structure Validation Score (Raman) |
0.965363 |
![4-[2-(Methylphenethylamino)ethyl]pyrocatechol, fumarate(2:1)(salt)](/api/spectrum/79lCLA8R5gG/structure.png?h=300&w=458 "4-[2-(Methylphenethylamino)ethyl]pyrocatechol, fumarate(2:1)(salt)")
