CID 6448930

(e)-8-(3-bromostyryl)-1,3-diethylxanthine

Structural Information

Molecular Formula
C17H17BrN4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC(=CC=C3)Br
InChI
InChI=1S/C17H17BrN4O2/c1-3-21-15-14(16(23)22(4-2)17(21)24)19-13(20-15)9-8-11-6-5-7-12(18)10-11/h5-10H,3-4H2,1-2H3,(H,19,20)/b9-8+
InChIKey
MWFJUQNGMQBODH-CMDGGOBGSA-N
Compound name
8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

388.0535 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.06078 187.0
[M+Na]+ 411.04272 192.8
[M+NH4]+ 406.08732 188.9
[M+K]+ 427.01666 192.8
[M-H]- 387.04622 186.6
[M+Na-2H]- 409.02817 188.9
[M]+ 388.05295 186.5
[M]- 388.05405 186.5
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