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 194.4
[M+Na]+ 415.13522 208.6
[M-H]- 391.13872 194.9
[M+NH4]+ 410.17982 204.4
[M+K]+ 431.10916 200.3
[M+H-H2O]+ 375.14326 182.3
[M+HCOO]- 437.14420 209.3
[M+CH3COO]- 451.15985 222.4
[M+Na-2H]- 413.12067 194.5
[M]+ 392.14545 197.6
[M]- 392.14655 197.6
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