CID 6448869

(e)-8-(2,4-dimethoxystyryl)caffeine

Structural Information

Molecular Formula
C18H20N4O4
SMILES
CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)/C=C/C3=C(C=C(C=C3)OC)OC
InChI
InChI=1S/C18H20N4O4/c1-20-14(9-7-11-6-8-12(25-4)10-13(11)26-5)19-16-15(20)17(23)22(3)18(24)21(16)2/h6-10H,1-5H3/b9-7+
InChIKey
MGVNZUBFVRQANR-VQHVLOKHSA-N
Compound name
8-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

356.14847 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.15575 184.7
[M+Na]+ 379.13769 199.2
[M-H]- 355.14119 189.5
[M+NH4]+ 374.18229 196.3
[M+K]+ 395.11163 193.5
[M+H-H2O]+ 339.14573 175.1
[M+HCOO]- 401.14667 205.2
[M+CH3COO]- 415.16232 217.5
[M+Na-2H]- 377.12314 185.8
[M]+ 356.14792 194.6
[M]- 356.14902 194.6
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