CID 505322

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

Structural Information

Molecular Formula
C22H17Cl2N3O4
SMILES
CC1=NC(=NC=C1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C22H17Cl2N3O4/c1-13-8-9-25-21(26-13)19(28)11-20(29)27(12-14-2-7-17(23)18(24)10-14)16-5-3-15(4-6-16)22(30)31/h2-10H,11-12H2,1H3,(H,30,31)
InChIKey
ZXCMLCQNKLUIQQ-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorophenyl)methyl-[3-(4-methylpyrimidin-2-yl)-3-oxopropanoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.0596 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.06688 199.0
[M+Na]+ 480.04882 206.2
[M-H]- 456.05232 205.6
[M+NH4]+ 475.09342 205.3
[M+K]+ 496.02276 200.4
[M+H-H2O]+ 440.05686 189.1
[M+HCOO]- 502.05780 208.2
[M+CH3COO]- 516.07345 233.0
[M+Na-2H]- 478.03427 198.2
[M]+ 457.05905 205.2
[M]- 457.06015 205.2
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.