CID 4962760
3-butyl-8-(chloromethyl)-7-ethyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione
Structural Information
- Molecular Formula
- C12H17ClN4O2
- SMILES
- CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CCl)CC
- InChI
- InChI=1S/C12H17ClN4O2/c1-3-5-6-17-10-9(11(18)15-12(17)19)16(4-2)8(7-13)14-10/h3-7H2,1-2H3,(H,15,18,19)
- InChIKey
- MUBJNOSPWBBXHZ-UHFFFAOYSA-N
- Compound name
- 3-butyl-8-(chloromethyl)-7-ethylpurine-2,6-dione
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 285.11128 | 163.1 |
[M+Na]+ | 307.09322 | 176.7 |
[M-H]- | 283.09672 | 162.1 |
[M+NH4]+ | 302.13782 | 177.7 |
[M+K]+ | 323.06716 | 170.0 |
[M+H-H2O]+ | 267.10126 | 155.3 |
[M+HCOO]- | 329.10220 | 177.7 |
[M+CH3COO]- | 343.11785 | 198.2 |
[M+Na-2H]- | 305.07867 | 166.2 |
[M]+ | 284.10345 | 170.2 |
[M]- | 284.10455 | 170.2 |
Literature stripe
No literature data available for this compound.