CID 505305

N-(3-chloro-4-propanoyl-phenyl)-n-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-propanamide

Structural Information

Molecular Formula
C23H18Cl3N3O3
SMILES
CCC(=O)C1=C(C=C(C=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3)Cl
InChI
InChI=1S/C23H18Cl3N3O3/c1-2-20(30)16-6-5-15(11-18(16)25)29(13-14-4-7-17(24)19(26)10-14)22(32)12-21(31)23-27-8-3-9-28-23/h3-11H,2,12-13H2,1H3
InChIKey
YNCTWEWZYAMQIH-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-propanoylphenyl)-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

489.04138 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.04866 204.6
[M+Na]+ 512.03060 211.9
[M-H]- 488.03410 210.9
[M+NH4]+ 507.07520 210.7
[M+K]+ 528.00454 205.5
[M+H-H2O]+ 472.03864 194.6
[M+HCOO]- 534.03958 209.3
[M+CH3COO]- 548.05523 239.5
[M+Na-2H]- 510.01605 202.7
[M]+ 489.04083 212.0
[M]- 489.04193 212.0
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.