CID 505354

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

Structural Information

Molecular Formula
C21H15Cl2N3O5
SMILES
C1=CC(=CC=C1C(=O)O)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC(=O)N3
InChI
InChI=1S/C21H15Cl2N3O5/c22-15-6-1-12(9-16(15)23)11-26(14-4-2-13(3-5-14)21(30)31)19(29)10-17(27)20-24-8-7-18(28)25-20/h1-9H,10-11H2,(H,30,31)(H,24,25,28)
InChIKey
KOZJWQRVPJPMNJ-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorophenyl)methyl-[3-oxo-3-(6-oxo-1H-pyrimidin-2-yl)propanoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.03888 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.04616 195.7
[M+Na]+ 482.02810 202.9
[M-H]- 458.03160 201.4
[M+NH4]+ 477.07270 201.2
[M+K]+ 498.00204 197.0
[M+H-H2O]+ 442.03614 186.4
[M+HCOO]- 504.03708 204.3
[M+CH3COO]- 518.05273 229.7
[M+Na-2H]- 480.01355 195.3
[M]+ 459.03833 200.6
[M]- 459.03943 200.6
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.