CID 505192

3-[(3,4-dichloro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-benzamide

Structural Information

Molecular Formula
C21H16Cl2N4O3
SMILES
C1=CC(=CC(=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3)C(=O)N
InChI
InChI=1S/C21H16Cl2N4O3/c22-16-6-5-13(9-17(16)23)12-27(15-4-1-3-14(10-15)20(24)30)19(29)11-18(28)21-25-7-2-8-26-21/h1-10H,11-12H2,(H2,24,30)
InChIKey
VHJJNNXLUNQDJU-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.05994 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.06722 197.9
[M+Na]+ 465.04916 204.4
[M-H]- 441.05266 205.1
[M+NH4]+ 460.09376 204.8
[M+K]+ 481.02310 198.5
[M+H-H2O]+ 425.05720 187.6
[M+HCOO]- 487.05814 209.1
[M+CH3COO]- 501.07379 233.5
[M+Na-2H]- 463.03461 198.1
[M]+ 442.05939 202.3
[M]- 442.06049 202.3
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.