CID 16095227

6-[3-(but-3-enyl)benzyl]-1-ethoxymethyl-5-ethyl-1h-pyrimidin-2,4-dione

Structural Information

Molecular Formula
C20H26N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)COCC)CC2=CC=CC(=C2)CCC=C
InChI
InChI=1S/C20H26N2O3/c1-4-7-9-15-10-8-11-16(12-15)13-18-17(5-2)19(23)21-20(24)22(18)14-25-6-3/h4,8,10-12H,1,5-7,9,13-14H2,2-3H3,(H,21,23,24)
InChIKey
AGGAHUYWTKRJCL-UHFFFAOYSA-N
Compound name
6-[(3-but-3-enylphenyl)methyl]-1-(ethoxymethyl)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.19434 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.20162 183.0
[M+Na]+ 365.18356 191.7
[M-H]- 341.18706 185.8
[M+NH4]+ 360.22816 193.6
[M+K]+ 381.15750 185.1
[M+H-H2O]+ 325.19160 173.4
[M+HCOO]- 387.19254 202.2
[M+CH3COO]- 401.20819 212.7
[M+Na-2H]- 363.16901 183.8
[M]+ 342.19379 187.4
[M]- 342.19489 187.4
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

No patent data available for this compound.