CID 504983

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

Structural Information

Molecular Formula
C22H16Cl3N3O5
SMILES
COC1=NC(=NC=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/C22H16Cl3N3O5/c1-33-19-6-7-26-21(27-19)18(29)10-20(30)28(11-12-2-5-15(23)17(25)8-12)13-3-4-14(22(31)32)16(24)9-13/h2-9H,10-11H2,1H3,(H,31,32)
InChIKey
CRFSDPWZFRLONA-UHFFFAOYSA-N
Compound name
2-chloro-4-[(3,4-dichlorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.01556 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.02284 202.7
[M+Na]+ 530.00478 210.4
[M-H]- 506.00828 208.6
[M+NH4]+ 525.04938 207.7
[M+K]+ 545.97872 205.5
[M+H-H2O]+ 490.01282 193.6
[M+HCOO]- 552.01376 207.0
[M+CH3COO]- 566.02941 240.0
[M+Na-2H]- 527.99023 200.9
[M]+ 507.01501 211.3
[M]- 507.01611 211.3
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.