CID 6448933

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

Structural Information

Molecular Formula
C19H19F3N4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=CC=C3)C(F)(F)F)C
InChI
InChI=1S/C19H19F3N4O2/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)19(20,21)22/h6-11H,4-5H2,1-3H3/b10-9+
InChIKey
NUIFAKZQWNPAII-MDZDMXLPSA-N
Compound name
1,3-diethyl-7-methyl-8-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

392.146 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.15328 194.5
[M+Na]+ 415.13522 206.0
[M+NH4]+ 410.17982 196.7
[M+K]+ 431.10916 201.6
[M-H]- 391.13872 190.8
[M+Na-2H]- 413.12067 197.0
[M]+ 392.14545 194.7
[M]- 392.14655 194.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe