| SpectraBase Spectrum ID |
E0WmW0iNvrK |
| Name |
Theofibrate |
| CAS Registry Number |
54504-70-0 |
| Collision Gas |
N2 |
| Comments |
FTMS + p ESI d Full ms2 [email protected] [50.00-450.00] |
| Copyright |
Copyright © 2018-2025 Wiley-VCH GmbH. All Rights Reserved. |
| Formula |
C19H21ClN4O5 |
| InChI |
InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3 |
| InChIKey |
KYAKGJDISSNVPZ-UHFFFAOYSA-N |
| Inlet Type |
UHPLC |
| Instrument Name |
Thermo Fisher Q Exactive Orbitrap |
| Ion Polarity |
P |
| Ionization Type |
HESI |
| Precursor Ion |
[M+H]+ |
| SMILES |
CN1C=2N=CN(CCOC(=O)C(C)(C)OC=3C=CC(Cl)=CC3)C2C(=O)N(C)C1=O |
| Sample Comments |
The MMHW Reference Handbook is attached to Record #1, under the Attachments tab. Refer to this reference for the sample preparation procedure and abbreviations, as well as other relevant information pertaining to this database. |
| Selected Ion Charge |
1 |
| Source of Spectrum |
Maurer/Meyer/Helfer/Weber c/o Saarland University Homburg/Saar |
| Spectrum Type |
ms2 |
| Technique |
HCD |
