CID 4530965

476480-95-2

Structural Information

Molecular Formula
C17H20BrN5O2
SMILES
CCN(CC)C1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C
InChI
InChI=1S/C17H20BrN5O2/c1-4-22(5-2)16-19-14-13(15(24)20-17(25)21(14)3)23(16)10-11-7-6-8-12(18)9-11/h6-9H,4-5,10H2,1-3H3,(H,20,24,25)
InChIKey
FMMVHGJITFLJMM-UHFFFAOYSA-N
Compound name
7-[(3-bromophenyl)methyl]-8-(diethylamino)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.08005 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.08733 183.7
[M+Na]+ 428.06927 197.8
[M-H]- 404.07277 190.3
[M+NH4]+ 423.11387 196.5
[M+K]+ 444.04321 184.5
[M+H-H2O]+ 388.07731 180.3
[M+HCOO]- 450.07825 202.0
[M+CH3COO]- 464.09390 222.4
[M+Na-2H]- 426.05472 187.6
[M]+ 405.07950 207.3
[M]- 405.08060 207.3
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.