CID 505303

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

Structural Information

Molecular Formula
C22H19Cl3N4O2
SMILES
CN(C)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/C22H19Cl3N4O2/c1-28(2)19-7-5-15(11-18(19)25)29(13-14-4-6-16(23)17(24)10-14)21(31)12-20(30)22-26-8-3-9-27-22/h3-11H,12-13H2,1-2H3
InChIKey
GYBNDIOAJQGMBH-UHFFFAOYSA-N
Compound name
N-[3-chloro-4-(dimethylamino)phenyl]-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

476.05737 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.06465 204.8
[M+Na]+ 499.04659 211.9
[M-H]- 475.05009 212.2
[M+NH4]+ 494.09119 211.8
[M+K]+ 515.02053 206.3
[M+H-H2O]+ 459.05463 194.3
[M+HCOO]- 521.05557 211.8
[M+CH3COO]- 535.07122 242.4
[M+Na-2H]- 497.03204 203.9
[M]+ 476.05682 212.3
[M]- 476.05792 212.3
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.