CID 1387152
476482-01-6
Structural Information
- Molecular Formula
- C16H14BrN5O2S2
- SMILES
- CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Br)CCSC3=NC4=CC=CC=C4S3
- InChI
- InChI=1S/C16H14BrN5O2S2/c1-20-12-11(13(23)21(2)16(20)24)22(14(17)19-12)7-8-25-15-18-9-5-3-4-6-10(9)26-15/h3-6H,7-8H2,1-2H3
- InChIKey
- ZFSUVSHTEIIOHK-UHFFFAOYSA-N
- Compound name
- 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-1,3-dimethylpurine-2,6-dione
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 451.98451 | 175.0 |
[M+Na]+ | 473.96645 | 195.7 |
[M-H]- | 449.96995 | 183.4 |
[M+NH4]+ | 469.01105 | 190.4 |
[M+K]+ | 489.94039 | 181.7 |
[M+H-H2O]+ | 433.97449 | 177.0 |
[M+HCOO]- | 495.97543 | 186.4 |
[M+CH3COO]- | 509.99108 | 189.6 |
[M+Na-2H]- | 471.95190 | 177.5 |
[M]+ | 450.97668 | 204.8 |
[M]- | 450.97778 | 204.8 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.