CID 6448753

(e)-8-(3-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=C3)F
InChI
InChI=1S/C19H21FN4O2/c1-3-10-23-17-16(18(25)24(11-4-2)19(23)26)21-15(22-17)9-8-13-6-5-7-14(20)12-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,21,22)/b9-8+
InChIKey
WKAOIIMNNQWXSP-CMDGGOBGSA-N
Compound name
8-[(E)-2-(3-fluorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
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

literature stripe

Patent stripe

patents stripe