CID 501417

Chembl154398

Structural Information

Molecular Formula
C19H24N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)COCC=C)CC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C19H24N2O3/c1-5-7-24-12-21-17(16(6-2)18(22)20-19(21)23)11-15-9-13(3)8-14(4)10-15/h5,8-10H,1,6-7,11-12H2,2-4H3,(H,20,22,23)
InChIKey
LWZPIMCWSJKHHW-UHFFFAOYSA-N
Compound name
6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

328.17868 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.18596 178.3
[M+Na]+ 351.16790 188.4
[M-H]- 327.17140 181.7
[M+NH4]+ 346.21250 189.8
[M+K]+ 367.14184 182.1
[M+H-H2O]+ 311.17594 169.2
[M+HCOO]- 373.17688 197.8
[M+CH3COO]- 387.19253 211.0
[M+Na-2H]- 349.15335 178.9
[M]+ 328.17813 182.8
[M]- 328.17923 182.8
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