CID 6448882

1h-purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(4-methylphenyl)ethenyl)-, (e)-

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

7
Patents

324.15863 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.165906 179.4
[M+Na]+ 347.147848 192.4
[M-H]- 323.151354 182.1
[M+NH4]+ 342.192453 191.3
[M+K]+ 363.121788 184.3
[M+H-H2O]+ 307.155890 169.8
[M+HCOO]- 369.156831 198.2
[M+CH3COO]- 383.172481 208.2
[M+Na-2H]- 345.133296 181.3
[M]+ 324.15808142 184.0
[M]- 324.15917858 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