CID 505348

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

Structural Information

Molecular Formula
C22H19Cl2N3O2
SMILES
C1=CC=C(C=C1)CCN(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C22H19Cl2N3O2/c23-18-8-7-17(13-19(18)24)15-27(12-9-16-5-2-1-3-6-16)21(29)14-20(28)22-25-10-4-11-26-22/h1-8,10-11,13H,9,12,14-15H2
InChIKey
QNKYIEHYNBGQKX-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.08542 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.09270 197.1
[M+Na]+ 450.07464 203.3
[M-H]- 426.07814 203.8
[M+NH4]+ 445.11924 205.0
[M+K]+ 466.04858 196.4
[M+H-H2O]+ 410.08268 186.0
[M+HCOO]- 472.08362 207.8
[M+CH3COO]- 486.09927 228.3
[M+Na-2H]- 448.06009 198.6
[M]+ 427.08487 202.5
[M]- 427.08597 202.5
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.