CID 4136499

476480-94-1

Structural Information

Molecular Formula
C15H16BrN5O2
SMILES
CCNC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C
InChI
InChI=1S/C15H16BrN5O2/c1-3-17-14-18-12-11(13(22)19-15(23)20(12)2)21(14)8-9-5-4-6-10(16)7-9/h4-7H,3,8H2,1-2H3,(H,17,18)(H,19,22,23)
InChIKey
YYLHQWROSYFEQT-UHFFFAOYSA-N
Compound name
7-[(3-bromophenyl)methyl]-8-(ethylamino)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.04874 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.05602 175.4
[M+Na]+ 400.03796 190.3
[M-H]- 376.04146 180.9
[M+NH4]+ 395.08256 188.7
[M+K]+ 416.01190 176.0
[M+H-H2O]+ 360.04600 172.5
[M+HCOO]- 422.04694 193.9
[M+CH3COO]- 436.06259 188.1
[M+Na-2H]- 398.02341 180.8
[M]+ 377.04819 197.3
[M]- 377.04929 197.3
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.