CID 4321394

476480-93-0

Structural Information

Molecular Formula
C15H16BrN5O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)C)CC3=CC(=CC=C3)Br
InChI
InChI=1S/C15H16BrN5O2/c1-19(2)14-17-12-11(13(22)18-15(23)20(12)3)21(14)8-9-5-4-6-10(16)7-9/h4-7H,8H2,1-3H3,(H,18,22,23)
InChIKey
CNTFGOXBQYTEJE-UHFFFAOYSA-N
Compound name
7-[(3-bromophenyl)methyl]-8-(dimethylamino)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.04874 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.05602 174.8
[M+Na]+ 400.03796 189.9
[M-H]- 376.04146 181.8
[M+NH4]+ 395.08256 188.8
[M+K]+ 416.01190 176.9
[M+H-H2O]+ 360.04600 171.9
[M+HCOO]- 422.04694 193.8
[M+CH3COO]- 436.06259 188.2
[M+Na-2H]- 398.02341 179.7
[M]+ 377.04819 197.9
[M]- 377.04929 197.9
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.