CID 505220

3-[(3,5-dichloro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-n,n-dimethyl-benzamide

Structural Information

Molecular Formula
C23H20Cl2N4O3
SMILES
CN(C)C(=O)C1=CC(=CC=C1)N(CC2=CC(=CC(=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C23H20Cl2N4O3/c1-28(2)23(32)16-5-3-6-19(11-16)29(14-15-9-17(24)12-18(25)10-15)21(31)13-20(30)22-26-7-4-8-27-22/h3-12H,13-14H2,1-2H3
InChIKey
IMJJIRNEIPFIOI-UHFFFAOYSA-N
Compound name
3-[(3,5-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.09125 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.09853 205.6
[M+Na]+ 493.08047 211.4
[M-H]- 469.08397 214.3
[M+NH4]+ 488.12507 212.2
[M+K]+ 509.05441 206.7
[M+H-H2O]+ 453.08851 194.6
[M+HCOO]- 515.08945 217.2
[M+CH3COO]- 529.10510 242.1
[M+Na-2H]- 491.06592 205.2
[M]+ 470.09070 212.8
[M]- 470.09180 212.8
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.