CID 6448790

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

Structural Information

Molecular Formula
C19H21FN4O2
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)/C=C/C3=CC=CC=C3F
InChI
InChI=1S/C19H21FN4O2/c1-3-11-23-17-16(18(25)24(12-4-2)19(23)26)21-15(22-17)10-9-13-7-5-6-8-14(13)20/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)/b10-9+
InChIKey
YMWWHJJTZUXQAB-MDZDMXLPSA-N
Compound name
8-[(E)-2-(2-fluorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

356.16486 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.17214 186.5
[M+Na]+ 379.15408 199.0
[M-H]- 355.15758 187.6
[M+NH4]+ 374.19868 197.0
[M+K]+ 395.12802 190.2
[M+H-H2O]+ 339.16212 175.6
[M+HCOO]- 401.16306 203.9
[M+CH3COO]- 415.17871 213.7
[M+Na-2H]- 377.13953 187.3
[M]+ 356.16431 190.4
[M]- 356.16541 190.4
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