CID 6448791

(e)-8-(2-fluorostyryl)-7-methyl-1,3-dipropylxanthine

Structural Information

Molecular Formula
C20H23FN4O2
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC=CC=C3F)C
InChI
InChI=1S/C20H23FN4O2/c1-4-12-24-18-17(19(26)25(13-5-2)20(24)27)23(3)16(22-18)11-10-14-8-6-7-9-15(14)21/h6-11H,4-5,12-13H2,1-3H3/b11-10+
InChIKey
UQYRSUGVKKOSHI-ZHACJKMWSA-N
Compound name
8-[(E)-2-(2-fluorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

370.1805 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.18778 192.4
[M+Na]+ 393.16972 207.4
[M+NH4]+ 388.21432 196.7
[M+K]+ 409.14366 201.1
[M-H]- 369.17322 192.4
[M+Na-2H]- 391.15517 196.8
[M]+ 370.17995 194.4
[M]- 370.18105 194.4
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