CID 6448910

1h-purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(1-methyl-2-phenylethenyl)-, (e)-

Structural Information

Molecular Formula
C18H20N4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C(=C/C3=CC=CC=C3)/C
InChI
InChI=1S/C18H20N4O2/c1-4-21-16-14(17(23)22(5-2)18(21)24)19-15(20-16)12(3)11-13-9-7-6-8-10-13/h6-11H,4-5H2,1-3H3,(H,19,20)/b12-11+
InChIKey
JXLRMWITUUCWBG-VAWYXSNFSA-N
Compound name
1,3-diethyl-8-[(E)-1-phenylprop-1-en-2-yl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

324.15863 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.165906 178.7
[M+Na]+ 347.147848 190.4
[M-H]- 323.151354 181.1
[M+NH4]+ 342.192453 190.2
[M+K]+ 363.121788 182.9
[M+H-H2O]+ 307.155890 169.0
[M+HCOO]- 369.156831 196.5
[M+CH3COO]- 383.172481 207.8
[M+Na-2H]- 345.133296 180.3
[M]+ 324.15808142 182.2
[M]- 324.15917858 182.2
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