CID 659282

8-bromo-1,3-dimethyl-7-(2-phenylethyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C15H15BrN4O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Br)CCC3=CC=CC=C3
InChI
InChI=1S/C15H15BrN4O2/c1-18-12-11(13(21)19(2)15(18)22)20(14(16)17-12)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKey
LKPLLCQMOAHILQ-UHFFFAOYSA-N
Compound name
8-bromo-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

362.03784 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.04512 171.6
[M+Na]+ 385.02706 188.0
[M-H]- 361.03056 178.4
[M+NH4]+ 380.07166 186.7
[M+K]+ 401.00100 174.9
[M+H-H2O]+ 345.03510 169.2
[M+HCOO]- 407.03604 190.6
[M+CH3COO]- 421.05169 185.7
[M+Na-2H]- 383.01251 176.8
[M]+ 362.03729 195.9
[M]- 362.03839 195.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.