CID 6448941

(e)-1,3-diethyl-8-(3-fluoro-4-methoxystyryl)xanthine

Structural Information

Molecular Formula
C18H19FN4O3
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC(=C(C=C3)OC)F
InChI
InChI=1S/C18H19FN4O3/c1-4-22-16-15(17(24)23(5-2)18(22)25)20-14(21-16)9-7-11-6-8-13(26-3)12(19)10-11/h6-10H,4-5H2,1-3H3,(H,20,21)/b9-7+
InChIKey
XCDRLGMBZGTADQ-VQHVLOKHSA-N
Compound name
1,3-diethyl-8-[(E)-2-(3-fluoro-4-methoxyphenyl)ethenyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

358.1441 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.15138 185.3
[M+Na]+ 381.13332 198.8
[M-H]- 357.13682 187.0
[M+NH4]+ 376.17792 195.8
[M+K]+ 397.10726 191.0
[M+H-H2O]+ 341.14136 174.8
[M+HCOO]- 403.14230 203.1
[M+CH3COO]- 417.15795 214.3
[M+Na-2H]- 379.11877 185.9
[M]+ 358.14355 190.6
[M]- 358.14465 190.6
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