CID 90402469
1628285-95-9
Structural Information
- Molecular Formula
- C16H16BrClN4O3
- SMILES
- CN1C2=C(C(=O)N(C1=O)CCCO)N(C(=N2)Br)CC3=CC=C(C=C3)Cl
- InChI
- InChI=1S/C16H16BrClN4O3/c1-20-13-12(14(24)21(16(20)25)7-2-8-23)22(15(17)19-13)9-10-3-5-11(18)6-4-10/h3-6,23H,2,7-9H2,1H3
- InChIKey
- QMJODVNXZONJNP-UHFFFAOYSA-N
- Compound name
- 8-bromo-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 427.01671 | 183.1 |
[M+Na]+ | 448.99865 | 199.8 |
[M-H]- | 425.00215 | 188.6 |
[M+NH4]+ | 444.04325 | 196.0 |
[M+K]+ | 464.97259 | 185.0 |
[M+H-H2O]+ | 409.00669 | 180.9 |
[M+HCOO]- | 471.00763 | 195.9 |
[M+CH3COO]- | 485.02328 | 195.8 |
[M+Na-2H]- | 446.98410 | 186.5 |
[M]+ | 426.00888 | 209.3 |
[M]- | 426.00998 | 209.3 |
Literature stripe
No literature data available for this compound.