CID 6448882

(e)-1,3-diethyl-8-(4-methylstyryl)xanthine

Structural Information

Molecular Formula
C18H20N4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC=C(C=C3)C
InChI
InChI=1S/C18H20N4O2/c1-4-21-16-15(17(23)22(5-2)18(21)24)19-14(20-16)11-10-13-8-6-12(3)7-9-13/h6-11H,4-5H2,1-3H3,(H,19,20)/b11-10+
InChIKey
ABVZCSRAHASBGV-ZHACJKMWSA-N
Compound name
1,3-diethyl-8-[(E)-2-(4-methylphenyl)ethenyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

324.15863 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.16591 178.9
[M+Na]+ 347.14785 194.8
[M+NH4]+ 342.19245 184.2
[M+K]+ 363.12179 188.9
[M-H]- 323.15135 180.1
[M+Na-2H]- 345.13330 184.6
[M]+ 324.15808 181.4
[M]- 324.15918 181.4
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

patents stripe