CID 3024711

Brn 5633841

Structural Information

Molecular Formula
C17H17BrN4O3
SMILES
CCC1=CC=C(C=C1)C(=O)CN2C3=C(N=C2Br)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C17H17BrN4O3/c1-4-10-5-7-11(8-6-10)12(23)9-22-13-14(19-16(22)18)20(2)17(25)21(3)15(13)24/h5-8H,4,9H2,1-3H3
InChIKey
AWIGUZKVXQXREY-UHFFFAOYSA-N
Compound name
8-bromo-7-[2-(4-ethylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.0484 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.055676 181.1
[M+Na]+ 427.037618 197.1
[M-H]- 403.041124 188.2
[M+NH4]+ 422.082223 194.5
[M+K]+ 443.011558 184.1
[M+H-H2O]+ 387.045660 178.6
[M+HCOO]- 449.046601 198.8
[M+CH3COO]- 463.062251 220.2
[M+Na-2H]- 425.023066 183.8
[M]+ 404.04785142 206.4
[M]- 404.04894858 206.4
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.