CID 5279587

1-[[(e)-cinnamyl]oxymethyl]-6-[(3,5-dichlorophenyl)methyl]-5-ethyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C23H22Cl2N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)COC/C=C/C2=CC=CC=C2)CC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C23H22Cl2N2O3/c1-2-20-21(13-17-11-18(24)14-19(25)12-17)27(23(29)26-22(20)28)15-30-10-6-9-16-7-4-3-5-8-16/h3-9,11-12,14H,2,10,13,15H2,1H3,(H,26,28,29)/b9-6+
InChIKey
DNWHQDLYLXPCLC-RMKNXTFCSA-N
Compound name
6-[(3,5-dichlorophenyl)methyl]-5-ethyl-1-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.10074 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.10802 203.0
[M+Na]+ 467.08996 213.4
[M-H]- 443.09346 208.1
[M+NH4]+ 462.13456 210.5
[M+K]+ 483.06390 203.5
[M+H-H2O]+ 427.09800 192.7
[M+HCOO]- 489.09894 212.5
[M+CH3COO]- 503.11459 225.6
[M+Na-2H]- 465.07541 202.6
[M]+ 444.10019 209.4
[M]- 444.10129 209.4
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

No patent data available for this compound.