| SpectraBase Spectrum ID |
JM7ZbqJLpIy |
| Name |
1-(1-Adamantylmethyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylic acid dimethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
439.215886609 u |
| Formula |
C26H30FNO4 |
| InChI |
InChI=1S/C26H30FNO4/c1-31-24(29)21-13-28(15-26-10-16-6-17(11-26)8-18(7-16)12-26)14-22(25(30)32-2)23(21)19-4-3-5-20(27)9-19/h3-5,9,13-14,16-18,23H,6-8,10-12,15H2,1-2H3 |
| InChIKey |
ADSGHFOESBLZOI-UHFFFAOYSA-N |
| Molecular Weight |
439.527 g/mol |
| SMILES |
C=1(C(C(C(=O)OC)=CN(C1)CC12CC3CC(C2)CC(C1)C3)C=1C=C(F)C=CC1)C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.834622 |
