CID 6448888

155271-42-4

Structural Information

Molecular Formula
C19H21ClN4O4
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=C(C(=C(C=C3)OC)OC)Cl
InChI
InChI=1S/C19H21ClN4O4/c1-5-23-17-15(18(25)24(6-2)19(23)26)21-13(22-17)10-8-11-7-9-12(27-3)16(28-4)14(11)20/h7-10H,5-6H2,1-4H3,(H,21,22)/b10-8+
InChIKey
ZNDCDCSHKOAZIS-CSKARUKUSA-N
Compound name
8-[(E)-2-(2-chloro-3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

404.12512 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.13240 195.3
[M+Na]+ 427.11434 209.4
[M-H]- 403.11784 198.2
[M+NH4]+ 422.15894 205.0
[M+K]+ 443.08828 201.5
[M+H-H2O]+ 387.12238 185.9
[M+HCOO]- 449.12332 209.2
[M+CH3COO]- 463.13897 221.6
[M+Na-2H]- 425.09979 194.9
[M]+ 404.12457 205.6
[M]- 404.12567 205.6
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