CID 505341

3-[[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]methyl]benzoic acid

Structural Information

Molecular Formula
C22H17Cl2N3O4
SMILES
C1=CC(=CC(=C1)C(=O)O)CN(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C22H17Cl2N3O4/c23-17-6-5-15(10-18(17)24)13-27(12-14-3-1-4-16(9-14)22(30)31)20(29)11-19(28)21-25-7-2-8-26-21/h1-10H,11-13H2,(H,30,31)
InChIKey
KZCMDSPJSWQGBA-UHFFFAOYSA-N
Compound name
3-[[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.0596 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.06688 198.8
[M+Na]+ 480.04882 205.1
[M-H]- 456.05232 205.1
[M+NH4]+ 475.09342 204.9
[M+K]+ 496.02276 199.3
[M+H-H2O]+ 440.05686 188.7
[M+HCOO]- 502.05780 208.0
[M+CH3COO]- 516.07345 231.7
[M+Na-2H]- 478.03427 198.8
[M]+ 457.05905 204.6
[M]- 457.06015 204.6
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.