CID 505293

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

Structural Information

Molecular Formula
C20H14Cl3N3O3
SMILES
C1=CN=C(N=C1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC(=C(C=C3)O)Cl
InChI
InChI=1S/C20H14Cl3N3O3/c21-14-4-2-12(8-15(14)22)11-26(13-3-5-17(27)16(23)9-13)19(29)10-18(28)20-24-6-1-7-25-20/h1-9,27H,10-11H2
InChIKey
KCYRKJNKEFUTAH-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-hydroxyphenyl)-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

449.01007 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.01735 193.3
[M+Na]+ 471.99929 201.5
[M-H]- 448.00279 198.7
[M+NH4]+ 467.04389 200.5
[M+K]+ 487.97323 195.0
[M+H-H2O]+ 432.00733 184.1
[M+HCOO]- 494.00827 198.4
[M+CH3COO]- 508.02392 229.0
[M+Na-2H]- 469.98474 193.5
[M]+ 449.00952 199.1
[M]- 449.01062 199.1
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.