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 180.7
[M+Na]+ 365.12202 194.4
[M-H]- 341.12552 184.0
[M+NH4]+ 360.16662 191.9
[M+K]+ 381.09596 188.0
[M+H-H2O]+ 325.13006 171.3
[M+HCOO]- 387.13100 200.1
[M+CH3COO]- 401.14665 211.0
[M+Na-2H]- 363.10747 182.6
[M]+ 342.13225 188.1
[M]- 342.13335 188.1
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