CID 3768440

7-(3-bromobenzyl)-3-methyl-8-(methylamino)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C14H14BrN5O2
SMILES
CNC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C
InChI
InChI=1S/C14H14BrN5O2/c1-16-13-17-11-10(12(21)18-14(22)19(11)2)20(13)7-8-4-3-5-9(15)6-8/h3-6H,7H2,1-2H3,(H,16,17)(H,18,21,22)
InChIKey
NTUQCWOLJRIXAZ-UHFFFAOYSA-N
Compound name
7-[(3-bromophenyl)methyl]-3-methyl-8-(methylamino)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.03308 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.04036 179.1
[M+Na]+ 386.02230 184.3
[M+NH4]+ 381.06690 181.2
[M+K]+ 401.99624 185.4
[M-H]- 362.02580 179.2
[M+Na-2H]- 384.00775 181.6
[M]+ 363.03253 178.6
[M]- 363.03363 178.6
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.