CID 6448754

(e)-8-(3-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=C3)F)C
InChI
InChI=1S/C20H23FN4O2/c1-4-11-24-18-17(19(26)25(12-5-2)20(24)27)23(3)16(22-18)10-9-14-7-6-8-15(21)13-14/h6-10,13H,4-5,11-12H2,1-3H3/b10-9+
InChIKey
JTQXOLBECFVKGM-MDZDMXLPSA-N
Compound name
8-[(E)-2-(3-fluorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
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

literature stripe

Patent stripe

patents stripe