CID 3093800

101071-98-1

Structural Information

Molecular Formula
C14H13BrN4O2
SMILES
CC(C1=CC=CC=C1)N2C3=C(N=C2Br)N(C(=O)NC3=O)C
InChI
InChI=1S/C14H13BrN4O2/c1-8(9-6-4-3-5-7-9)19-10-11(16-13(19)15)18(2)14(21)17-12(10)20/h3-8H,1-2H3,(H,17,20,21)
InChIKey
MXVHGTHUSLQFTQ-UHFFFAOYSA-N
Compound name
8-bromo-3-methyl-7-(1-phenylethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

348.0222 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.02948 172.7
[M+Na]+ 371.01142 178.4
[M+NH4]+ 366.05602 175.1
[M+K]+ 386.98536 179.8
[M-H]- 347.01492 172.4
[M+Na-2H]- 368.99687 175.6
[M]+ 348.02165 172.1
[M]- 348.02275 172.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.