CID 979676

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

Structural Information

Molecular Formula
C15H15BrN4O2
SMILES
CC1=CC(=CC=C1)CN2C3=C(N=C2Br)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C15H15BrN4O2/c1-9-5-4-6-10(7-9)8-20-11-12(17-14(20)16)18(2)15(22)19(3)13(11)21/h4-7H,8H2,1-3H3
InChIKey
GYNQESGMMLQLIR-UHFFFAOYSA-N
Compound name
8-bromo-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.03784 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.04512 171.7
[M+Na]+ 385.02706 188.9
[M-H]- 361.03056 178.9
[M+NH4]+ 380.07166 187.0
[M+K]+ 401.00100 175.8
[M+H-H2O]+ 345.03510 169.5
[M+HCOO]- 407.03604 190.6
[M+CH3COO]- 421.05169 186.0
[M+Na-2H]- 383.01251 176.2
[M]+ 362.03729 196.3
[M]- 362.03839 196.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.