CID 6448919

(e)-1,3-diethyl-7-methyl-8-(3-trifluoromethoxystyryl)xanthine

Structural Information

Molecular Formula
C19H19F3N4O3
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=CC=C3)OC(F)(F)F)C
InChI
InChI=1S/C19H19F3N4O3/c1-4-25-16-15(17(27)26(5-2)18(25)28)24(3)14(23-16)10-9-12-7-6-8-13(11-12)29-19(20,21)22/h6-11H,4-5H2,1-3H3/b10-9+
InChIKey
ZBNCAKGMWICTEQ-MDZDMXLPSA-N
Compound name
1,3-diethyl-7-methyl-8-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

408.14093 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.14821 197.2
[M+Na]+ 431.13015 211.1
[M-H]- 407.13365 197.7
[M+NH4]+ 426.17475 206.4
[M+K]+ 447.10409 203.5
[M+H-H2O]+ 391.13819 185.0
[M+HCOO]- 453.13913 212.3
[M+CH3COO]- 467.15478 224.5
[M+Na-2H]- 429.11560 197.5
[M]+ 408.14038 201.8
[M]- 408.14148 201.8
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