CID 501423

Chembl359351

Structural Information

Molecular Formula
C20H26N2O3
SMILES
CC1=CC(=CC(=C1)CC2=C(C(=O)NC(=O)N2COCC=C)C(C)C)C
InChI
InChI=1S/C20H26N2O3/c1-6-7-25-12-22-17(11-16-9-14(4)8-15(5)10-16)18(13(2)3)19(23)21-20(22)24/h6,8-10,13H,1,7,11-12H2,2-5H3,(H,21,23,24)
InChIKey
UDMGLORBANGVFE-UHFFFAOYSA-N
Compound name
6-[(3,5-dimethylphenyl)methyl]-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
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 182.2
[M+Na]+ 365.18356 191.6
[M-H]- 341.18706 185.5
[M+NH4]+ 360.22816 193.1
[M+K]+ 381.15750 185.6
[M+H-H2O]+ 325.19160 173.1
[M+HCOO]- 387.19254 200.4
[M+CH3COO]- 401.20819 214.9
[M+Na-2H]- 363.16901 181.2
[M]+ 342.19379 186.5
[M]- 342.19489 186.5
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

patents stripe