CID 6448756

(e)-8-(3-chlorostyryl)-7-methyl-1,3-dipropylxanthine

Structural Information

Molecular Formula
C20H23ClN4O2
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC(=CC=C3)Cl)C
InChI
InChI=1S/C20H23ClN4O2/c1-4-11-24-18-17(19(26)25(12-5-2)20(24)27)23(3)16(22-18)10-9-14-7-6-8-15(21)13-14/h6-10,13H,4-5,11-12H2,1-3H3/b10-9+
InChIKey
UGAILPQNQLJXBN-MDZDMXLPSA-N
Compound name
8-[(E)-2-(3-chlorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

386.15094 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.15822 194.3
[M+Na]+ 409.14016 208.1
[M-H]- 385.14366 197.8
[M+NH4]+ 404.18476 205.4
[M+K]+ 425.11410 199.2
[M+H-H2O]+ 369.14820 184.1
[M+HCOO]- 431.14914 209.0
[M+CH3COO]- 445.16479 221.1
[M+Na-2H]- 407.12561 194.2
[M]+ 386.15039 203.5
[M]- 386.15149 203.5
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