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 171.0
[M+Na]+ 386.02230 186.4
[M-H]- 362.02580 176.7
[M+NH4]+ 381.06690 184.9
[M+K]+ 401.99624 172.3
[M+H-H2O]+ 346.03034 168.4
[M+HCOO]- 408.03128 189.8
[M+CH3COO]- 422.04693 184.2
[M+Na-2H]- 384.00775 177.0
[M]+ 363.03253 192.6
[M]- 363.03363 192.6
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.