CID 505287

N-[3-chloro-4-(pyrrolidine-1-carbonyl)-phenyl]-n-(3,4-dichloro-benzyl)-3-oxo-3-pyrimidin-2-yl-propionamide

Structural Information

Molecular Formula
C25H21Cl3N4O3
SMILES
C1CCN(C1)C(=O)C2=C(C=C(C=C2)N(CC3=CC(=C(C=C3)Cl)Cl)C(=O)CC(=O)C4=NC=CC=N4)Cl
InChI
InChI=1S/C25H21Cl3N4O3/c26-19-7-4-16(12-21(19)28)15-32(23(34)14-22(33)24-29-8-3-9-30-24)17-5-6-18(20(27)13-17)25(35)31-10-1-2-11-31/h3-9,12-13H,1-2,10-11,14-15H2
InChIKey
QFDRYOGZGCZFQT-UHFFFAOYSA-N
Compound name
N-[3-chloro-4-(pyrrolidine-1-carbonyl)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

530.06793 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.07521 216.9
[M+Na]+ 553.05715 222.1
[M-H]- 529.06065 224.4
[M+NH4]+ 548.10175 221.0
[M+K]+ 569.03109 215.6
[M+H-H2O]+ 513.06519 204.8
[M+HCOO]- 575.06613 218.6
[M+CH3COO]- 589.08178 222.5
[M+Na-2H]- 551.04260 211.5
[M]+ 530.06738 220.7
[M]- 530.06848 220.7
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.