| SpectraBase Spectrum ID |
ECgs5NNQ |
| Name |
Caffeine |
| CAS Registry Number |
58-08-2 |
| Comments |
Generally Recognized as Safe; NTIS Accession Number: PB283441 |
| Copyright |
Database Compilation Copyright © 2023-2024 John Wiley and Sons, Inc. Copyright © 2023-2024 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved. |
| Exact Mass |
194.080375576 u |
| Formula |
C8H10N4O2 |
| GC Column |
J&W DB-5 (30 m x 0.25 mm ID x 0.25 μm film thickness) |
| GC Oven Program |
60 °C to 246 °C at 3 °C/min. |
| InChI |
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 |
| InChIKey |
RYYVLZVUVIJVGH-UHFFFAOYSA-N |
| Molecular Weight |
194.194 g/mol |
| Nominal Mass |
194 u |
| Number of Peaks |
134 |
| SMILES |
c12C(N(C)C(N(c2nc[n]1C)C)=O)=O |
| SPLASH |
splash10-052f-9700000000-d719326f0008b9c8594b |
| Source of Spectrum |
Adams' Essential Oil Components (GC-MS), Version 4 |
| Wiley ID |
RA001471 |
