| SpectraBase Spectrum ID |
CnkRS3YiK5m |
| Name |
Captodiamine |
| CAS Registry Number |
486-17-9 |
| Collision Energy |
10 eV |
| Copyright |
Copyright © 2012-2025 Herbert Oberacher. All Rights Reserved. |
| Exact Mass |
359.174142286 u |
| Formula |
C21H29NS2 |
| InChI |
InChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3 |
| InChIKey |
IZLPZXSZLLELBJ-UHFFFAOYSA-N |
| Instrument Name |
QStar XL, AB Sciex |
| Ion Polarity |
P |
| Ionization Type |
ESI+ |
| Molecular Weight |
359.590 g/mol |
| Nominal Mass |
359 u |
| Precursor Ion |
[M+H]+ |
| Precursor m/z |
360.182 |
| SMILES |
C(SCCN(C)C)(C1=CC=C(SCCCC)C=C1)C1=CC=CC=C1 |
| Selected Ion Charge |
1 |
| Source of Spectrum |
Herbert Oberacher, Institute of Legal Medicine, Innsbruck/Austria |
| Spectrum Type |
ms2 |
| Synonyms |
2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine |
| Technique |
Q-TOF |
| Wiley ID |
MSforID_+_159.1 |
