CID 5146550

476480-97-4

Structural Information

Molecular Formula
C17H20BrN5O2
SMILES
CCCCNC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C
InChI
InChI=1S/C17H20BrN5O2/c1-3-4-8-19-16-20-14-13(15(24)21-17(25)22(14)2)23(16)10-11-6-5-7-12(18)9-11/h5-7,9H,3-4,8,10H2,1-2H3,(H,19,20)(H,21,24,25)
InChIKey
DZTVKQIYFDGUOO-UHFFFAOYSA-N
Compound name
7-[(3-bromophenyl)methyl]-8-(butylamino)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.08005 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.08733 184.0
[M+Na]+ 428.06927 198.0
[M-H]- 404.07277 189.2
[M+NH4]+ 423.11387 196.3
[M+K]+ 444.04321 183.4
[M+H-H2O]+ 388.07731 180.8
[M+HCOO]- 450.07825 201.8
[M+CH3COO]- 464.09390 219.4
[M+Na-2H]- 426.05472 188.5
[M]+ 405.07950 206.5
[M]- 405.08060 206.5
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.