CID 6448944

(e)-8-(3-chloro-4-fluorostyryl)-1,3-diethyl-7-methylxanthine

Structural Information

Molecular Formula
C18H18ClFN4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=C(C=C3)F)Cl)C
InChI
InChI=1S/C18H18ClFN4O2/c1-4-23-16-15(17(25)24(5-2)18(23)26)22(3)14(21-16)9-7-11-6-8-13(20)12(19)10-11/h6-10H,4-5H2,1-3H3/b9-7+
InChIKey
AYWHDMAWPYKXNU-VQHVLOKHSA-N
Compound name
8-[(E)-2-(3-chloro-4-fluorophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

376.11023 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.11751 188.0
[M+Na]+ 399.09945 203.6
[M-H]- 375.10295 190.9
[M+NH4]+ 394.14405 199.7
[M+K]+ 415.07339 194.6
[M+H-H2O]+ 359.10749 177.6
[M+HCOO]- 421.10843 202.3
[M+CH3COO]- 435.12408 219.2
[M+Na-2H]- 397.08490 187.6
[M]+ 376.10968 196.0
[M]- 376.11078 196.0
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