CID 6448909

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

Structural Information

Molecular Formula
C18H19ClN4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=CC=C3)Cl)C
InChI
InChI=1S/C18H19ClN4O2/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
JKACQRNPANNUPM-MDZDMXLPSA-N
Compound name
8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

358.11966 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.12694 185.3
[M+Na]+ 381.10888 200.1
[M-H]- 357.11238 189.2
[M+NH4]+ 376.15348 197.5
[M+K]+ 397.08282 191.6
[M+H-H2O]+ 341.11692 175.6
[M+HCOO]- 403.11786 200.7
[M+CH3COO]- 417.13351 215.3
[M+Na-2H]- 379.09433 186.3
[M]+ 358.11911 193.9
[M]- 358.12021 193.9
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