CID 505227

3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]-5-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C22H14Cl2F3N3O4
SMILES
C1=CN=C(N=C1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC(=CC(=C3)C(F)(F)F)C(=O)O
InChI
InChI=1S/C22H14Cl2F3N3O4/c23-16-3-2-12(6-17(16)24)11-30(19(32)10-18(31)20-28-4-1-5-29-20)15-8-13(21(33)34)7-14(9-15)22(25,26)27/h1-9H,10-11H2,(H,33,34)
InChIKey
INRHGFCDMXRVTL-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.03134 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.03862 205.0
[M+Na]+ 534.02056 212.8
[M-H]- 510.02406 208.1
[M+NH4]+ 529.06516 209.2
[M+K]+ 549.99450 206.3
[M+H-H2O]+ 494.02860 192.8
[M+HCOO]- 556.02954 209.6
[M+CH3COO]- 570.04519 240.3
[M+Na-2H]- 532.00601 203.9
[M]+ 511.03079 207.9
[M]- 511.03189 207.9
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.