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 180.4
[M+Na]+ 363.10638 195.0
[M-H]- 339.10988 187.3
[M+NH4]+ 358.15098 192.3
[M+K]+ 379.08032 191.1
[M+H-H2O]+ 323.11442 172.2
[M+HCOO]- 385.11536 198.4
[M+CH3COO]- 399.13101 192.7
[M+Na-2H]- 361.09183 181.4
[M]+ 340.11661 188.9
[M]- 340.11771 188.9
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