CID 505170

2-chloro-5-[(3,4-dichloro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-n,n-dimethyl-benzamide

Structural Information

Molecular Formula
C23H19Cl3N4O3
SMILES
CN(C)C(=O)C1=C(C=CC(=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3)Cl
InChI
InChI=1S/C23H19Cl3N4O3/c1-29(2)23(33)16-11-15(5-7-17(16)24)30(13-14-4-6-18(25)19(26)10-14)21(32)12-20(31)22-27-8-3-9-28-22/h3-11H,12-13H2,1-2H3
InChIKey
GNGRAGYWNKASEW-UHFFFAOYSA-N
Compound name
2-chloro-5-[(3,4-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

504.05228 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.05956 208.6
[M+Na]+ 527.04150 215.3
[M-H]- 503.04500 216.3
[M+NH4]+ 522.08610 214.5
[M+K]+ 543.01544 210.3
[M+H-H2O]+ 487.04954 198.5
[M+HCOO]- 549.05048 215.0
[M+CH3COO]- 563.06613 246.7
[M+Na-2H]- 525.02695 206.7
[M]+ 504.05173 216.8
[M]- 504.05283 216.8
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.