CID 505283

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

Structural Information

Molecular Formula
C21H14Cl3N3O4
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)Cl
InChI
InChI=1S/C21H14Cl3N3O4/c22-15-5-2-12(8-17(15)24)11-27(13-3-4-14(21(30)31)16(23)9-13)19(29)10-18(28)20-25-6-1-7-26-20/h1-9H,10-11H2,(H,30,31)
InChIKey
SLSHFANKIDZUMV-UHFFFAOYSA-N
Compound name
2-chloro-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

477.00497 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.01225 196.9
[M+Na]+ 499.99419 204.4
[M-H]- 475.99769 202.5
[M+NH4]+ 495.03879 202.8
[M+K]+ 515.96813 198.6
[M+H-H2O]+ 460.00223 187.8
[M+HCOO]- 522.00317 201.3
[M+CH3COO]- 536.01882 234.0
[M+Na-2H]- 497.97964 196.0
[M]+ 477.00442 203.4
[M]- 477.00552 203.4
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.