| SpectraBase Spectrum ID |
Gjfqp1z6deP |
| Name |
Pentifylline |
| CAS Registry Number |
1028-33-7 |
| Classification |
Pharmaceutical drug, vasodilator |
| Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found) |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
264.158625898 u |
| Formula |
C13H20N4O2 |
| InChI |
InChI=1S/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3 |
| InChIKey |
MRWQRJMESRRJJB-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
264.329 g/mol |
| Nominal Mass |
264 u |
| Quality |
978 |
| Retention Index |
2195 |
| SMILES |
C12=C(N(C(N(C2=O)CCCCCC)=O)C)N=CN1C |
| SPLASH |
splash10-001l-4930000000-5111513241657ec508db |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
1-Hexyl-3,7-dimethylxanthine |
| Technique |
GC/MS |
| Wiley ID |
DD2024_010287 |
