CID 6448934

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

Structural Information

Molecular Formula
C18H17BrN4O4
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC4=C(C=C3Br)OCO4
InChI
InChI=1S/C18H17BrN4O4/c1-3-22-16-15(17(24)23(4-2)18(22)25)20-14(21-16)6-5-10-7-12-13(8-11(10)19)27-9-26-12/h5-8H,3-4,9H2,1-2H3,(H,20,21)/b6-5+
InChIKey
LLDOHYPCUDSGFI-AATRIKPKSA-N
Compound name
8-[(E)-2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

432.04333 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.05061 193.6
[M+Na]+ 455.03255 209.1
[M-H]- 431.03605 201.5
[M+NH4]+ 450.07715 205.3
[M+K]+ 471.00649 197.8
[M+H-H2O]+ 415.04059 192.4
[M+HCOO]- 477.04153 208.0
[M+CH3COO]- 491.05718 205.9
[M+Na-2H]- 453.01800 195.0
[M]+ 432.04278 218.6
[M]- 432.04388 218.6
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