CID 3093800

8-bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1h-purine-2,6-dione

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 167.5
[M+Na]+ 371.01142 182.8
[M-H]- 347.01492 173.1
[M+NH4]+ 366.05602 182.1
[M+K]+ 386.98536 169.5
[M+H-H2O]+ 331.01946 165.6
[M+HCOO]- 393.02040 184.6
[M+CH3COO]- 407.03605 181.0
[M+Na-2H]- 368.99687 172.6
[M]+ 348.02165 189.0
[M]- 348.02275 189.0
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.