CID 505264

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

Structural Information

Molecular Formula
C21H14Cl2N4O2
SMILES
C1=CC(=CC(=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3)C#N
InChI
InChI=1S/C21H14Cl2N4O2/c22-17-6-5-15(10-18(17)23)13-27(16-4-1-3-14(9-16)12-24)20(29)11-19(28)21-25-7-2-8-26-21/h1-10H,11,13H2
InChIKey
UGXPBSJRLCUIIV-UHFFFAOYSA-N
Compound name
N-(3-cyanophenyl)-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

424.04938 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.05666 198.2
[M+Na]+ 447.03860 207.7
[M-H]- 423.04210 202.6
[M+NH4]+ 442.08320 204.9
[M+K]+ 463.01254 199.1
[M+H-H2O]+ 407.04664 181.1
[M+HCOO]- 469.04758 206.2
[M+CH3COO]- 483.06323 235.0
[M+Na-2H]- 445.02405 198.3
[M]+ 424.04883 197.2
[M]- 424.04993 197.2
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.