CID 505292

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

Structural Information

Molecular Formula
C21H16Cl3N3O3
SMILES
COC1=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/C21H16Cl3N3O3/c1-30-19-6-4-14(10-17(19)24)27(12-13-3-5-15(22)16(23)9-13)20(29)11-18(28)21-25-7-2-8-26-21/h2-10H,11-12H2,1H3
InChIKey
KTBKNSZDDIYBPH-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-methoxyphenyl)-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

463.02573 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.03301 198.4
[M+Na]+ 486.01495 206.6
[M-H]- 462.01845 204.8
[M+NH4]+ 481.05955 205.6
[M+K]+ 501.98889 200.5
[M+H-H2O]+ 446.02299 188.3
[M+HCOO]- 508.02393 204.4
[M+CH3COO]- 522.03958 233.8
[M+Na-2H]- 484.00040 198.3
[M]+ 463.02518 206.1
[M]- 463.02628 206.1
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.