CID 505278

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

Structural Information

Molecular Formula
C25H22Cl2N4O4
SMILES
C1COCCN1C(=O)C2=CC=C(C=C2)N(CC3=CC(=C(C=C3)Cl)Cl)C(=O)CC(=O)C4=NC=CC=N4
InChI
InChI=1S/C25H22Cl2N4O4/c26-20-7-2-17(14-21(20)27)16-31(23(33)15-22(32)24-28-8-1-9-29-24)19-5-3-18(4-6-19)25(34)30-10-12-35-13-11-30/h1-9,14H,10-13,15-16H2
InChIKey
JGKPMCKUXSPJFF-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-N-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.1018 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.10908 215.0
[M+Na]+ 535.09102 218.5
[M-H]- 511.09452 223.3
[M+NH4]+ 530.13562 215.8
[M+K]+ 551.06496 214.0
[M+H-H2O]+ 495.09906 201.5
[M+HCOO]- 557.10000 219.0
[M+CH3COO]- 571.11565 220.4
[M+Na-2H]- 533.07647 213.7
[M]+ 512.10125 217.6
[M]- 512.10235 217.6
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.