CID 6448789

(e)-8-(2-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=C3Cl)C
InChI
InChI=1S/C20H23ClN4O2/c1-4-12-24-18-17(19(26)25(13-5-2)20(24)27)23(3)16(22-18)11-10-14-8-6-7-9-15(14)21/h6-11H,4-5,12-13H2,1-3H3/b11-10+
InChIKey
YFPQBJXPOAKUJQ-ZHACJKMWSA-N
Compound name
8-[(E)-2-(2-chlorophenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
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

No literature data available for this compound.

Patent stripe

patents stripe