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 191.0
[M+Na]+ 393.16972 204.3
[M-H]- 369.17322 193.5
[M+NH4]+ 388.21432 201.8
[M+K]+ 409.14366 196.1
[M+H-H2O]+ 353.17776 179.8
[M+HCOO]- 415.17870 209.4
[M+CH3COO]- 429.19435 220.2
[M+Na-2H]- 391.15517 190.8
[M]+ 370.17995 197.3
[M]- 370.18105 197.3
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