CID 6448943

(e)-8-(3-chloro-4-fluorostyryl)-1,3-diethylxanthine

Structural Information

Molecular Formula
C17H16ClFN4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC(=C(C=C3)F)Cl
InChI
InChI=1S/C17H16ClFN4O2/c1-3-22-15-14(16(24)23(4-2)17(22)25)20-13(21-15)8-6-10-5-7-12(19)11(18)9-10/h5-9H,3-4H2,1-2H3,(H,20,21)/b8-6+
InChIKey
QIQZNWOUFZOWMT-SOFGYWHQSA-N
Compound name
8-[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

362.09457 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.10185 183.5
[M+Na]+ 385.08379 198.3
[M-H]- 361.08729 184.9
[M+NH4]+ 380.12839 194.9
[M+K]+ 401.05773 188.8
[M+H-H2O]+ 345.09183 173.4
[M+HCOO]- 407.09277 196.8
[M+CH3COO]- 421.10842 194.1
[M+Na-2H]- 383.06924 184.1
[M]+ 362.09402 189.1
[M]- 362.09512 189.1
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