CID 16095240

6-[(3-but-3-enylphenyl)methyl]-1,3-bis(ethoxymethyl)-5-ethyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C23H32N2O4
SMILES
CCC1=C(N(C(=O)N(C1=O)COCC)COCC)CC2=CC=CC(=C2)CCC=C
InChI
InChI=1S/C23H32N2O4/c1-5-9-11-18-12-10-13-19(14-18)15-21-20(6-2)22(26)25(17-29-8-4)23(27)24(21)16-28-7-3/h5,10,12-14H,1,6-9,11,15-17H2,2-4H3
InChIKey
VQLLMXXHEYOFHF-UHFFFAOYSA-N
Compound name
6-[(3-but-3-enylphenyl)methyl]-1,3-bis(ethoxymethyl)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.2362 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.24348 198.4
[M+Na]+ 423.22542 206.9
[M-H]- 399.22892 202.4
[M+NH4]+ 418.27002 207.5
[M+K]+ 439.19936 201.2
[M+H-H2O]+ 383.23346 187.9
[M+HCOO]- 445.23440 218.2
[M+CH3COO]- 459.25005 227.3
[M+Na-2H]- 421.21087 197.5
[M]+ 400.23565 207.5
[M]- 400.23675 207.5
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.