CID 501418

Chembl154177

Structural Information

Molecular Formula
C21H28N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)COCC=C(C)C)CC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C21H28N2O3/c1-6-18-19(12-17-10-15(4)9-16(5)11-17)23(21(25)22-20(18)24)13-26-8-7-14(2)3/h7,9-11H,6,8,12-13H2,1-5H3,(H,22,24,25)
InChIKey
ICHBXWAQOFEBAU-UHFFFAOYSA-N
Compound name
6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(3-methylbut-2-enoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

356.21 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.21728 187.0
[M+Na]+ 379.19922 196.0
[M-H]- 355.20272 190.2
[M+NH4]+ 374.24382 197.4
[M+K]+ 395.17316 189.8
[M+H-H2O]+ 339.20726 177.7
[M+HCOO]- 401.20820 204.9
[M+CH3COO]- 415.22385 217.2
[M+Na-2H]- 377.18467 185.5
[M]+ 356.20945 191.5
[M]- 356.21055 191.5
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