CID 6448749

(e)-8-(2,3-dimethoxystyryl)caffeine

Structural Information

Molecular Formula
C18H20N4O4
SMILES
CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)/C=C/C3=C(C(=CC=C3)OC)OC
InChI
InChI=1S/C18H20N4O4/c1-20-13(10-9-11-7-6-8-12(25-4)15(11)26-5)19-16-14(20)17(23)22(3)18(24)21(16)2/h6-10H,1-5H3/b10-9+
InChIKey
YJBONLRJFJJWMY-MDZDMXLPSA-N
Compound name
8-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
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

literature stripe

Patent stripe

patents stripe