CID 6448892

(e)-8-(3,4-difluorostyryl)-1,3-diethylxanthine

Structural Information

Molecular Formula
C17H16F2N4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC(=C(C=C3)F)F
InChI
InChI=1S/C17H16F2N4O2/c1-3-22-15-14(16(24)23(4-2)17(22)25)20-13(21-15)8-6-10-5-7-11(18)12(19)9-10/h5-9H,3-4H2,1-2H3,(H,20,21)/b8-6+
InChIKey
KGKNZGMWEOHGCX-SOFGYWHQSA-N
Compound name
8-[(E)-2-(3,4-difluorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

346.12415 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.13143 180.8
[M+Na]+ 369.11337 195.1
[M-H]- 345.11687 181.2
[M+NH4]+ 364.15797 191.9
[M+K]+ 385.08731 186.2
[M+H-H2O]+ 329.12141 169.6
[M+HCOO]- 391.12235 197.7
[M+CH3COO]- 405.13800 211.8
[M+Na-2H]- 367.09882 181.2
[M]+ 346.12360 183.3
[M]- 346.12470 183.3
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