CID 5379232

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

Structural Information

Molecular Formula
C17H18N4O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)/C=C/C3=C(C(=CC=C3)OC)OC
InChI
InChI=1S/C17H18N4O4/c1-20-15-13(16(22)21(2)17(20)23)18-12(19-15)9-8-10-6-5-7-11(24-3)14(10)25-4/h5-9H,1-4H3,(H,18,19)/b9-8+
InChIKey
FISHUKYNBKDWJR-CMDGGOBGSA-N
Compound name
8-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
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

literature stripe

Patent stripe

patents stripe