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 179.4
[M+Na]+ 347.14785 192.4
[M-H]- 323.15135 182.1
[M+NH4]+ 342.19245 191.3
[M+K]+ 363.12179 184.3
[M+H-H2O]+ 307.15589 169.8
[M+HCOO]- 369.15683 198.2
[M+CH3COO]- 383.17248 208.2
[M+Na-2H]- 345.13330 181.3
[M]+ 324.15808 184.0
[M]- 324.15918 184.0
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