CID 6448938

(e)-8-(4-(n,n-dimethylamino)styryl)-1,3-diethylxanthine

Structural Information

Molecular Formula
C19H23N5O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC=C(C=C3)N(C)C
InChI
InChI=1S/C19H23N5O2/c1-5-23-17-16(18(25)24(6-2)19(23)26)20-15(21-17)12-9-13-7-10-14(11-8-13)22(3)4/h7-12H,5-6H2,1-4H3,(H,20,21)/b12-9+
InChIKey
OQKSMHSUAOFGOX-FMIVXFBMSA-N
Compound name
8-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-diethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

353.18518 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.19246 185.7
[M+Na]+ 376.17440 200.2
[M+NH4]+ 371.21900 190.5
[M+K]+ 392.14834 195.2
[M-H]- 352.17790 187.4
[M+Na-2H]- 374.15985 191.2
[M]+ 353.18463 188.1
[M]- 353.18573 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