CID 6448913

(e)-1,3-diethyl-7-methyl-8-(4-trifluoromethylstyryl)xanthine

Structural Information

Molecular Formula
C19H19F3N4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC=C(C=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)11-8-12-6-9-13(10-7-12)19(20,21)22/h6-11H,4-5H2,1-3H3/b11-8+
InChIKey
AZHRXYXTOVFJRW-DHZHZOJOSA-N
Compound name
1,3-diethyl-7-methyl-8-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
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

No literature data available for this compound.

Patent stripe

patents stripe