CID 9949835

Chembl550918

Structural Information

Molecular Formula
C20H24N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2CCC2)C(=O)C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C20H24N2O3/c1-4-16-17(18(23)15-9-12(2)8-13(3)10-15)22(11-14-6-5-7-14)20(25)21-19(16)24/h8-10,14H,4-7,11H2,1-3H3,(H,21,24,25)
InChIKey
HNBUBHNAEUQCKE-UHFFFAOYSA-N
Compound name
1-(cyclobutylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

340.17868 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.18596 182.1
[M+Na]+ 363.16790 189.3
[M-H]- 339.17140 187.8
[M+NH4]+ 358.21250 186.2
[M+K]+ 379.14184 186.9
[M+H-H2O]+ 323.17594 167.0
[M+HCOO]- 385.17688 198.2
[M+CH3COO]- 399.19253 215.6
[M+Na-2H]- 361.15335 180.2
[M]+ 340.17813 191.7
[M]- 340.17923 191.7
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