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]+ 355.201616 186.1
[M+Na]+ 377.183558 194.6
[M-H]- 353.187064 188.7
[M+NH4]+ 372.228163 196.1
[M+K]+ 393.157498 187.2
[M+H-H2O]+ 337.191600 176.3
[M+HCOO]- 399.192541 205.1
[M+CH3COO]- 413.208191 214.9
[M+Na-2H]- 375.169006 186.4
[M]+ 354.19379142 190.1
[M]- 354.19488858 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.