CID 6448894

(e)-8-(3-bromo-4-methoxystyryl)-1,3-diethylxanthine

Structural Information

Molecular Formula
C18H19BrN4O3
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC(=C(C=C3)OC)Br
InChI
InChI=1S/C18H19BrN4O3/c1-4-22-16-15(17(24)23(5-2)18(22)25)20-14(21-16)9-7-11-6-8-13(26-3)12(19)10-11/h6-10H,4-5H2,1-3H3,(H,20,21)/b9-7+
InChIKey
SBUXPWCFVRLFGI-VQHVLOKHSA-N
Compound name
8-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

418.06406 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.07134 195.2
[M+Na]+ 441.05328 200.6
[M+NH4]+ 436.09788 196.4
[M+K]+ 457.02722 201.0
[M-H]- 417.05678 194.4
[M+Na-2H]- 439.03873 196.1
[M]+ 418.06351 194.5
[M]- 418.06461 194.5
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