CID 505295

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

Structural Information

Molecular Formula
C24H22Cl2N4O4
SMILES
CN(C)C(=O)C1=C(C=C(C=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3)OC
InChI
InChI=1S/C24H22Cl2N4O4/c1-29(2)24(33)17-7-6-16(12-21(17)34-3)30(14-15-5-8-18(25)19(26)11-15)22(32)13-20(31)23-27-9-4-10-28-23/h4-12H,13-14H2,1-3H3
InChIKey
FJURJGCCIYNSFY-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-2-methoxy-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.1018 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.10908 212.0
[M+Na]+ 523.09102 218.0
[M-H]- 499.09452 221.0
[M+NH4]+ 518.13562 217.6
[M+K]+ 539.06496 214.1
[M+H-H2O]+ 483.09906 201.0
[M+HCOO]- 545.10000 223.5
[M+CH3COO]- 559.11565 248.2
[M+Na-2H]- 521.07647 210.6
[M]+ 500.10125 221.3
[M]- 500.10235 221.3
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.