CID 505281

N-(4-acetyl-phenyl)-n-(3,4-dichloro-benzyl)-3-oxo-3-pyrimidin-2-yl-propionamide

Structural Information

Molecular Formula
C22H17Cl2N3O3
SMILES
CC(=O)C1=CC=C(C=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C22H17Cl2N3O3/c1-14(28)16-4-6-17(7-5-16)27(13-15-3-8-18(23)19(24)11-15)21(30)12-20(29)22-25-9-2-10-26-22/h2-11H,12-13H2,1H3
InChIKey
QMQDPBAYWFBUBE-UHFFFAOYSA-N
Compound name
N-(4-acetylphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.0647 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.07198 197.3
[M+Na]+ 464.05392 204.3
[M-H]- 440.05742 204.8
[M+NH4]+ 459.09852 204.7
[M+K]+ 480.02786 198.3
[M+H-H2O]+ 424.06196 186.8
[M+HCOO]- 486.06290 207.7
[M+CH3COO]- 500.07855 231.8
[M+Na-2H]- 462.03937 197.4
[M]+ 441.06415 203.4
[M]- 441.06525 203.4
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.