CID 6448947

(e)-1,3-diethyl-8-(3-fluoro-2-methylstyryl)xanthine

Structural Information

Molecular Formula
C18H19FN4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=C(C(=CC=C3)F)C
InChI
InChI=1S/C18H19FN4O2/c1-4-22-16-15(17(24)23(5-2)18(22)25)20-14(21-16)10-9-12-7-6-8-13(19)11(12)3/h6-10H,4-5H2,1-3H3,(H,20,21)/b10-9+
InChIKey
YYSFNPLIUJLNOZ-MDZDMXLPSA-N
Compound name
1,3-diethyl-8-[(E)-2-(3-fluoro-2-methylphenyl)ethenyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

342.1492 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15648 182.6
[M+Na]+ 365.13842 196.4
[M-H]- 341.14192 184.2
[M+NH4]+ 360.18302 193.9
[M+K]+ 381.11236 187.8
[M+H-H2O]+ 325.14646 172.2
[M+HCOO]- 387.14740 200.2
[M+CH3COO]- 401.16305 212.1
[M+Na-2H]- 363.12387 183.1
[M]+ 342.14865 186.5
[M]- 342.14975 186.5
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