CID 1081304
1,3-dimethyl-7-(4-me-benzyl)8-((2-oxopropyl)thio)3,7-dihydro-1h-purine-2,6-dione
Structural Information
- Molecular Formula
- C18H20N4O3S
- SMILES
- CC1=CC=C(C=C1)CN2C3=C(N=C2SCC(=O)C)N(C(=O)N(C3=O)C)C
- InChI
- InChI=1S/C18H20N4O3S/c1-11-5-7-13(8-6-11)9-22-14-15(19-17(22)26-10-12(2)23)20(3)18(25)21(4)16(14)24/h5-8H,9-10H2,1-4H3
- InChIKey
- HMUGEHPKYMIORT-UHFFFAOYSA-N
- Compound name
- 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-oxopropylsulfanyl)purine-2,6-dione
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 373.13288 | 190.3 |
[M+Na]+ | 395.11482 | 205.6 |
[M+NH4]+ | 390.15942 | 195.5 |
[M+K]+ | 411.08876 | 198.8 |
[M-H]- | 371.11832 | 191.6 |
[M+Na-2H]- | 393.10027 | 194.8 |
[M]+ | 372.12505 | 193.3 |
[M]- | 372.12615 | 193.3 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.