CID 6436745

8-cinnamyl-theophylline

Structural Information

Molecular Formula
C16H16N4O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C/C=C\C3=CC=CC=C3
InChI
InChI=1S/C16H16N4O2/c1-19-14-13(15(21)20(2)16(19)22)17-12(18-14)10-6-9-11-7-4-3-5-8-11/h3-9H,10H2,1-2H3,(H,17,18)/b9-6-
InChIKey
GJSSSUBMGXKITK-TWGQIWQCSA-N
Compound name
1,3-dimethyl-8-[(Z)-3-phenylprop-2-enyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.12732 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13460 170.1
[M+Na]+ 319.11654 183.0
[M-H]- 295.12004 172.7
[M+NH4]+ 314.16114 182.8
[M+K]+ 335.09048 175.4
[M+H-H2O]+ 279.12458 160.6
[M+HCOO]- 341.12552 189.6
[M+CH3COO]- 355.14117 181.6
[M+Na-2H]- 317.10199 173.8
[M]+ 296.12677 173.5
[M]- 296.12787 173.5
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

No patent data available for this compound.