CID 4153800
476480-64-5
Structural Information
- Molecular Formula
- C16H18ClN5O2
- SMILES
- CCCNC1=NC2=C(N1CC3=CC=C(C=C3)Cl)C(=O)NC(=O)N2C
- InChI
- InChI=1S/C16H18ClN5O2/c1-3-8-18-15-19-13-12(14(23)20-16(24)21(13)2)22(15)9-10-4-6-11(17)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,18,19)(H,20,23,24)
- InChIKey
- NBWLMZAFBQFTMD-UHFFFAOYSA-N
- Compound name
- 7-[(4-chlorophenyl)methyl]-3-methyl-8-(propylamino)purine-2,6-dione
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 348.12218 | 181.0 |
[M+Na]+ | 370.10412 | 194.1 |
[M-H]- | 346.10762 | 183.6 |
[M+NH4]+ | 365.14872 | 192.4 |
[M+K]+ | 386.07806 | 185.8 |
[M+H-H2O]+ | 330.11216 | 171.5 |
[M+HCOO]- | 392.11310 | 196.6 |
[M+CH3COO]- | 406.12875 | 191.6 |
[M+Na-2H]- | 368.08957 | 184.2 |
[M]+ | 347.11435 | 187.0 |
[M]- | 347.11545 | 187.0 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.