CID 16095241

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

Structural Information

Molecular Formula
C21H26N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)COCC=C)CC2=CC=CC(=C2)CCC=C
InChI
InChI=1S/C21H26N2O3/c1-4-7-9-16-10-8-11-17(13-16)14-19-18(6-3)20(24)22-21(25)23(19)15-26-12-5-2/h4-5,8,10-11,13H,1-2,6-7,9,12,14-15H2,3H3,(H,22,24,25)
InChIKey
NSZGWGQPSIAXPE-UHFFFAOYSA-N
Compound name
6-[(3-but-3-enylphenyl)methyl]-5-ethyl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.19434 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.20162 186.1
[M+Na]+ 377.18356 194.6
[M-H]- 353.18706 188.7
[M+NH4]+ 372.22816 196.1
[M+K]+ 393.15750 187.2
[M+H-H2O]+ 337.19160 176.3
[M+HCOO]- 399.19254 205.1
[M+CH3COO]- 413.20819 214.9
[M+Na-2H]- 375.16901 186.4
[M]+ 354.19379 190.1
[M]- 354.19489 190.1
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.