CID 6448867

(e)-8-(3,4-methylenedioxystyryl)caffeine

Structural Information

Molecular Formula
C17H16N4O4
SMILES
CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)/C=C/C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C17H16N4O4/c1-19-13(7-5-10-4-6-11-12(8-10)25-9-24-11)18-15-14(19)16(22)21(3)17(23)20(15)2/h4-8H,9H2,1-3H3/b7-5+
InChIKey
NUCVQYMURUVBNY-FNORWQNLSA-N
Compound name
8-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

340.11716 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.12444 178.3
[M+Na]+ 363.10638 194.2
[M+NH4]+ 358.15098 183.7
[M+K]+ 379.08032 192.5
[M-H]- 339.10988 182.0
[M+Na-2H]- 361.09183 181.2
[M]+ 340.11661 181.6
[M]- 340.11771 181.6
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