CID 6448915

(e)-1,3-diethyl-8-(alpha-fluorostyryl)-7-methylxanthine

Structural Information

Molecular Formula
C18H19FN4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C(=C/C3=CC=CC=C3)/F)C
InChI
InChI=1S/C18H19FN4O2/c1-4-22-16-14(17(24)23(5-2)18(22)25)21(3)15(20-16)13(19)11-12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/b13-11-
InChIKey
MKAJGDAVASKTLC-QBFSEMIESA-N
Compound name
1,3-diethyl-8-[(Z)-1-fluoro-2-phenylethenyl]-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

342.1492 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15648 181.2
[M+Na]+ 365.13842 194.2
[M-H]- 341.14192 183.9
[M+NH4]+ 360.18302 192.8
[M+K]+ 381.11236 187.0
[M+H-H2O]+ 325.14646 170.4
[M+HCOO]- 387.14740 199.4
[M+CH3COO]- 401.16305 214.0
[M+Na-2H]- 363.12387 181.8
[M]+ 342.14865 185.9
[M]- 342.14975 185.9
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