CID 6448931

(e)-8-(3-bromostyryl)-1,3-diethyl-7-methylxanthine

Structural Information

Molecular Formula
C18H19BrN4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=CC=C3)Br)C
InChI
InChI=1S/C18H19BrN4O2/c1-4-22-16-15(17(24)23(5-2)18(22)25)21(3)14(20-16)10-9-12-7-6-8-13(19)11-12/h6-11H,4-5H2,1-3H3/b10-9+
InChIKey
JJUJLNZUNIJSHZ-MDZDMXLPSA-N
Compound name
8-[(E)-2-(3-bromophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

402.06915 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.07643 184.0
[M+Na]+ 425.05837 200.3
[M-H]- 401.06187 190.8
[M+NH4]+ 420.10297 197.8
[M+K]+ 441.03231 186.0
[M+H-H2O]+ 385.06641 181.4
[M+HCOO]- 447.06735 202.2
[M+CH3COO]- 461.08300 219.5
[M+Na-2H]- 423.04382 187.0
[M]+ 402.06860 208.8
[M]- 402.06970 208.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe