| SpectraBase Spectrum ID |
4787Os9B4os |
| Name |
Metofenazate |
| CAS Registry Number |
388-51-2 |
| Collision Energy |
5 eV |
| Copyright |
Copyright © 2012-2025 Herbert Oberacher. All Rights Reserved. |
| Exact Mass |
597.206420140 u |
| Formula |
C31H36ClN3O5S |
| InChI |
InChI=1S/C31H36ClN3O5S/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35/h4-5,7-10,19-21H,6,11-18H2,1-3H3 |
| InChIKey |
BAQLUVXNKOTTHU-UHFFFAOYSA-N |
| Instrument Name |
QStar XL, AB Sciex |
| Ion Polarity |
P |
| Ionization Type |
ESI+ |
| Molecular Weight |
598.158 g/mol |
| Nominal Mass |
597 u |
| Precursor Ion |
[M+H]+ |
| Precursor m/z |
598.214 |
| SMILES |
C1(Cl)=CC=2N(CCCN3CCN(CC3)CCOC(=O)C3=CC(OC)=C(OC)C(OC)=C3)C=3C(SC2C=C1)=CC=CC3 |
| Selected Ion Charge |
1 |
| Source of Spectrum |
Herbert Oberacher, Institute of Legal Medicine, Innsbruck/Austria |
| Spectrum Type |
ms2 |
| Synonyms |
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate |
| Technique |
Q-TOF |
| Wiley ID |
MSforID_+_568.9 |
