CID 5280028

2,4(1h,3h)-pyrimidinedione, 6-(3,5-dichlorobenzoyl)-5-(1-methylethyl)-1-[(2,6-dimethyl-4-pyridinyl)methyl]-

Structural Information

Molecular Formula
C22H21Cl2N3O3
SMILES
CC1=CC(=CC(=N1)C)CN2C(=C(C(=O)NC2=O)C(C)C)C(=O)C3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C22H21Cl2N3O3/c1-11(2)18-19(20(28)15-7-16(23)9-17(24)8-15)27(22(30)26-21(18)29)10-14-5-12(3)25-13(4)6-14/h5-9,11H,10H2,1-4H3,(H,26,29,30)
InChIKey
WTDQKQKYNNQOTE-UHFFFAOYSA-N
Compound name
6-(3,5-dichlorobenzoyl)-1-[(2,6-dimethylpyridin-4-yl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.096 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.10328 199.0
[M+Na]+ 468.08522 210.7
[M-H]- 444.08872 204.0
[M+NH4]+ 463.12982 205.5
[M+K]+ 484.05916 202.3
[M+H-H2O]+ 428.09326 189.1
[M+HCOO]- 490.09420 205.7
[M+CH3COO]- 504.10985 230.5
[M+Na-2H]- 466.07067 196.1
[M]+ 445.09545 205.5
[M]- 445.09655 205.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.