CID 4612922
476297-52-6
Structural Information
- Molecular Formula
- C15H13BrN4O4
- SMILES
- CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CC(=O)OCC3=CC=CC=C3
- InChI
- InChI=1S/C15H13BrN4O4/c1-19-12-11(13(22)18-15(19)23)20(14(16)17-12)7-10(21)24-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,18,22,23)
- InChIKey
- MSCGFHYFNVMFHJ-UHFFFAOYSA-N
- Compound name
- benzyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 393.01930 | 175.0 |
[M+Na]+ | 415.00124 | 189.5 |
[M-H]- | 391.00474 | 180.5 |
[M+NH4]+ | 410.04584 | 187.6 |
[M+K]+ | 430.97518 | 176.9 |
[M+H-H2O]+ | 375.00928 | 172.6 |
[M+HCOO]- | 437.01022 | 192.2 |
[M+CH3COO]- | 451.02587 | 211.7 |
[M+Na-2H]- | 412.98669 | 179.9 |
[M]+ | 392.01147 | 198.5 |
[M]- | 392.01257 | 198.5 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.