CID 505290

N-(4-amino-3,5-dichloro-benzyl)-n-(3-cyano-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide

Structural Information

Molecular Formula
C21H15Cl2N5O2
SMILES
C1=CC(=CC(=C1)N(CC2=CC(=C(C(=C2)Cl)N)Cl)C(=O)CC(=O)C3=NC=CC=N3)C#N
InChI
InChI=1S/C21H15Cl2N5O2/c22-16-8-14(9-17(23)20(16)25)12-28(15-4-1-3-13(7-15)11-24)19(30)10-18(29)21-26-5-2-6-27-21/h1-9H,10,12,25H2
InChIKey
PLVZZOPSNRLDSQ-UHFFFAOYSA-N
Compound name
N-[(4-amino-3,5-dichlorophenyl)methyl]-N-(3-cyanophenyl)-3-oxo-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.06027 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.06755 204.5
[M+Na]+ 462.04949 213.8
[M-H]- 438.05299 208.9
[M+NH4]+ 457.09409 210.4
[M+K]+ 478.02343 205.6
[M+H-H2O]+ 422.05753 187.7
[M+HCOO]- 484.05847 212.9
[M+CH3COO]- 498.07412 240.2
[M+Na-2H]- 460.03494 203.5
[M]+ 439.05972 202.5
[M]- 439.06082 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.