| SpectraBase Spectrum ID |
JEitl9d9t7g |
| Name |
Pitofenone |
| CAS Registry Number |
54063-52-4 |
| Classification |
Pharmaceutical drug, anticholinergic |
| Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found); Spectrum verified by independent measurements in external laboratories |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
367.178358285 u |
| Formula |
C22H25NO4 |
| InChI |
InChI=1S/C22H25NO4/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3 |
| InChIKey |
NZHMAQSCHUSSSJ-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
367.445 g/mol |
| Nominal Mass |
367 u |
| Quality |
997 |
| Retention Index |
2799 |
| SMILES |
C1(C(C2=CC=C(C=C2)OCCN2CCCCC2)=O)=C(C(OC)=O)C=CC=C1 |
| SPLASH |
splash10-0002-9000000000-86cdc9ea997afeafbc2a |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
Pitofenon
Methyl 2-[4-[2-(1-piperidyl)ethoxy]benzoyl]benzoate |
| Technique |
GC/MS |
| Wiley ID |
DD2024_029799 |
