| SpectraBase Spectrum ID |
793DaCq34g5 |
| Name |
Caffeine-13C3 |
| Catalog Number |
27075 |
| CAS Registry Number |
78072-66-9 |
| Comments |
Original formula: C5[13C]3H10N4O2 |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C8H10N4O2 |
| InChI |
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i1+1,2+1,3+1 |
| InChIKey |
RYYVLZVUVIJVGH-VMIGTVKRSA-N |
| Molecular Weight |
197.171 g/mol |
| SMILES |
[13CH3][n]1cnc2c1C(N(C(N2[13CH3])=O)[13CH3])=O |
| SPLASH |
splash10-0002-6900000000-f4c1a615843da148d2a1 |
| Source of Spectrum |
CAY-2023-483-0 |
| Wiley ID |
1888446 |
