CID 505299

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

Structural Information

Molecular Formula
C22H16Cl3N3O3
SMILES
CC(=O)C1=C(C=C(C=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3)Cl
InChI
InChI=1S/C22H16Cl3N3O3/c1-13(29)16-5-4-15(10-18(16)24)28(12-14-3-6-17(23)19(25)9-14)21(31)11-20(30)22-26-7-2-8-27-22/h2-10H,11-12H2,1H3
InChIKey
JENBVBAJDPOJSL-UHFFFAOYSA-N
Compound name
N-(4-acetyl-3-chlorophenyl)-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

475.02573 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.03301 200.2
[M+Na]+ 498.01495 208.0
[M-H]- 474.01845 206.7
[M+NH4]+ 493.05955 206.9
[M+K]+ 513.98889 201.8
[M+H-H2O]+ 458.02299 190.5
[M+HCOO]- 520.02393 205.3
[M+CH3COO]- 534.03958 236.8
[M+Na-2H]- 496.00040 198.8
[M]+ 475.02518 207.3
[M]- 475.02628 207.3
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.