CID 15957708

Chembl562570

Structural Information

Molecular Formula
C22H24N2O3
SMILES
CC1=CC(=CC(=C1)OC2=C(C(=O)NC(=O)N2CC3=CC=CC=C3)C(C)C)C
InChI
InChI=1S/C22H24N2O3/c1-14(2)19-20(25)23-22(26)24(13-17-8-6-5-7-9-17)21(19)27-18-11-15(3)10-16(4)12-18/h5-12,14H,13H2,1-4H3,(H,23,25,26)
InChIKey
GIHIMWKXGZBYFF-UHFFFAOYSA-N
Compound name
1-benzyl-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

364.17868 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.18596 188.6
[M+Na]+ 387.16790 197.8
[M-H]- 363.17140 195.2
[M+NH4]+ 382.21250 197.8
[M+K]+ 403.14184 191.5
[M+H-H2O]+ 347.17594 177.9
[M+HCOO]- 409.17688 207.0
[M+CH3COO]- 423.19253 217.7
[M+Na-2H]- 385.15335 188.8
[M]+ 364.17813 191.4
[M]- 364.17923 191.4
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