CID 6448868

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

Structural Information

Molecular Formula
C17H18N4O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)/C=C/C3=C(C=C(C=C3)OC)OC
InChI
InChI=1S/C17H18N4O4/c1-20-15-14(16(22)21(2)17(20)23)18-13(19-15)8-6-10-5-7-11(24-3)9-12(10)25-4/h5-9H,1-4H3,(H,18,19)/b8-6+
InChIKey
JZZLWOPNACLOML-SOFGYWHQSA-N
Compound name
8-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

342.1328 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.14008 181.5
[M+Na]+ 365.12202 196.8
[M+NH4]+ 360.16662 185.7
[M+K]+ 381.09596 192.6
[M-H]- 341.12552 181.8
[M+Na-2H]- 363.10747 186.2
[M]+ 342.13225 183.6
[M]- 342.13335 183.6
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