CID 5280008

Chembl552192

Structural Information

Molecular Formula
C22H22N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC=CC=C2)C(=O)C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C22H22N2O3/c1-4-18-19(20(25)17-11-14(2)10-15(3)12-17)24(22(27)23-21(18)26)13-16-8-6-5-7-9-16/h5-12H,4,13H2,1-3H3,(H,23,26,27)
InChIKey
LHJSBTOSBYRXRM-UHFFFAOYSA-N
Compound name
1-benzyl-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

362.16306 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.17034 187.3
[M+Na]+ 385.15228 196.9
[M-H]- 361.15578 194.0
[M+NH4]+ 380.19688 196.6
[M+K]+ 401.12622 190.0
[M+H-H2O]+ 345.16032 176.7
[M+HCOO]- 407.16126 205.9
[M+CH3COO]- 421.17691 217.0
[M+Na-2H]- 383.13773 187.6
[M]+ 362.16251 189.4
[M]- 362.16361 189.4
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