CID 6448895

(e)-8-(3-bromo-4-methoxystyryl)-1,3-diethyl-7-methylxanthine

Structural Information

Molecular Formula
C19H21BrN4O3
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=C(C=C3)OC)Br)C
InChI
InChI=1S/C19H21BrN4O3/c1-5-23-17-16(18(25)24(6-2)19(23)26)22(3)15(21-17)10-8-12-7-9-14(27-4)13(20)11-12/h7-11H,5-6H2,1-4H3/b10-8+
InChIKey
ISPISQYWOXVRKJ-CSKARUKUSA-N
Compound name
8-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

432.0797 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.08698 190.8
[M+Na]+ 455.06892 207.0
[M-H]- 431.07242 197.7
[M+NH4]+ 450.11352 203.4
[M+K]+ 471.04286 193.2
[M+H-H2O]+ 415.07696 187.9
[M+HCOO]- 477.07790 208.6
[M+CH3COO]- 491.09355 225.4
[M+Na-2H]- 453.05437 192.7
[M]+ 432.07915 217.4
[M]- 432.08025 217.4
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