CID 6448905

(e)-1,3-diethyl-8-(3-fluorostyryl)-7-methylxanthine

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

342.1492 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15648 181.9
[M+Na]+ 365.13842 196.2
[M-H]- 341.14192 184.9
[M+NH4]+ 360.18302 194.0
[M+K]+ 381.11236 188.5
[M+H-H2O]+ 325.14646 171.2
[M+HCOO]- 387.14740 201.1
[M+CH3COO]- 401.16305 214.4
[M+Na-2H]- 363.12387 182.9
[M]+ 342.14865 187.6
[M]- 342.14975 187.6
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