CID 88323
19971-80-3
Structural Information
- Molecular Formula
- C20H25ClN6O2
- SMILES
- CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)CC4=CC=C(C=C4)Cl
- InChI
- InChI=1S/C20H25ClN6O2/c1-23-18-17(19(28)24(2)20(23)29)27(14-22-18)12-11-25-7-9-26(10-8-25)13-15-3-5-16(21)6-4-15/h3-6,14H,7-13H2,1-2H3
- InChIKey
- MSCBOUJTRMBGHM-UHFFFAOYSA-N
- Compound name
- 7-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 417.18004 | 203.6 |
[M+Na]+ | 439.16198 | 214.9 |
[M-H]- | 415.16548 | 206.7 |
[M+NH4]+ | 434.20658 | 209.5 |
[M+K]+ | 455.13592 | 206.0 |
[M+H-H2O]+ | 399.17002 | 190.4 |
[M+HCOO]- | 461.17096 | 212.0 |
[M+CH3COO]- | 475.18661 | 211.3 |
[M+Na-2H]- | 437.14743 | 202.1 |
[M]+ | 416.17221 | 207.4 |
[M]- | 416.17331 | 207.4 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.