CID 6448898

(e)-8-(2-bromo-4,5-dimethoxystyryl)-1,3-diethylxanthine

Structural Information

Molecular Formula
C19H21BrN4O4
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC(=C(C=C3Br)OC)OC
InChI
InChI=1S/C19H21BrN4O4/c1-5-23-17-16(18(25)24(6-2)19(23)26)21-15(22-17)8-7-11-9-13(27-3)14(28-4)10-12(11)20/h7-10H,5-6H2,1-4H3,(H,21,22)/b8-7+
InChIKey
DSAOORGLQRANBW-BQYQJAHWSA-N
Compound name
8-[(E)-2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

448.07462 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.08190 193.6
[M+Na]+ 471.06384 208.9
[M-H]- 447.06734 199.2
[M+NH4]+ 466.10844 204.8
[M+K]+ 487.03778 195.1
[M+H-H2O]+ 431.07188 190.7
[M+HCOO]- 493.07282 210.1
[M+CH3COO]- 507.08847 225.4
[M+Na-2H]- 469.04929 195.2
[M]+ 448.07407 219.8
[M]- 448.07517 219.8
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