CID 6448935

(e)-8-(2-bromo-4,5-methylenedioxystyryl)-1,3-diethyl-7-methylxanthine

Structural Information

Molecular Formula
C19H19BrN4O4
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC4=C(C=C3Br)OCO4)C
InChI
InChI=1S/C19H19BrN4O4/c1-4-23-17-16(18(25)24(5-2)19(23)26)22(3)15(21-17)7-6-11-8-13-14(9-12(11)20)28-10-27-13/h6-9H,4-5,10H2,1-3H3/b7-6+
InChIKey
WPFKQWXMYQDFCI-VOTSOKGWSA-N
Compound name
8-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

446.05896 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.06624 198.1
[M+Na]+ 469.04818 214.4
[M-H]- 445.05168 207.3
[M+NH4]+ 464.09278 210.2
[M+K]+ 485.02212 203.6
[M+H-H2O]+ 429.05622 196.7
[M+HCOO]- 491.05716 213.5
[M+CH3COO]- 505.07281 210.9
[M+Na-2H]- 467.03363 198.7
[M]+ 446.05841 225.3
[M]- 446.05951 225.3
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