CID 6478537

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

Structural Information

Molecular Formula
C23H19Cl2N3O2
SMILES
C1=CC=C(C=C1)/C=C/CN(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C23H19Cl2N3O2/c24-19-10-9-18(14-20(19)25)16-28(13-4-8-17-6-2-1-3-7-17)22(30)15-21(29)23-26-11-5-12-27-23/h1-12,14H,13,15-16H2/b8-4+
InChIKey
BPNONXUNHQPMFL-XBXARRHUSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[(E)-3-phenylprop-2-enyl]-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.08542 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.09270 201.2
[M+Na]+ 462.07464 207.4
[M-H]- 438.07814 207.8
[M+NH4]+ 457.11924 208.6
[M+K]+ 478.04858 199.6
[M+H-H2O]+ 422.08268 190.0
[M+HCOO]- 484.08362 211.8
[M+CH3COO]- 498.09927 229.8
[M+Na-2H]- 460.06009 202.1
[M]+ 439.08487 206.1
[M]- 439.08597 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.