CID 505270

4-[(3,4-dichloro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-benzoic acid

Structural Information

Molecular Formula
C21H15Cl2N3O4
SMILES
C1=CN=C(N=C1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C21H15Cl2N3O4/c22-16-7-2-13(10-17(16)23)12-26(15-5-3-14(4-6-15)21(29)30)19(28)11-18(27)20-24-8-1-9-25-20/h1-10H,11-12H2,(H,29,30)
InChIKey
HFPBHGFMDBWSRY-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.04398 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.05126 194.4
[M+Na]+ 466.03320 201.2
[M-H]- 442.03670 200.9
[M+NH4]+ 461.07780 201.1
[M+K]+ 482.00714 195.5
[M+H-H2O]+ 426.04124 184.5
[M+HCOO]- 488.04218 204.0
[M+CH3COO]- 502.05783 228.9
[M+Na-2H]- 464.01865 194.9
[M]+ 443.04343 199.9
[M]- 443.04453 199.9
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.