CID 6436745

Theophylline, 8-cinnamyl-

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]+ 297.134596 170.1
[M+Na]+ 319.116538 183.0
[M-H]- 295.120044 172.7
[M+NH4]+ 314.161143 182.8
[M+K]+ 335.090478 175.4
[M+H-H2O]+ 279.124580 160.6
[M+HCOO]- 341.125521 189.6
[M+CH3COO]- 355.141171 181.6
[M+Na-2H]- 317.101986 173.8
[M]+ 296.12677142 173.5
[M]- 296.12786858 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.