CID 505284

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

Structural Information

Molecular Formula
C21H15Cl3N4O3
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)N)Cl
InChI
InChI=1S/C21H15Cl3N4O3/c22-15-5-2-12(8-17(15)24)11-28(13-3-4-14(20(25)31)16(23)9-13)19(30)10-18(29)21-26-6-1-7-27-21/h1-9H,10-11H2,(H2,25,31)
InChIKey
OHTMPNUMCCTCCL-UHFFFAOYSA-N
Compound name
2-chloro-4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.02097 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.02825 201.3
[M+Na]+ 499.01019 208.6
[M-H]- 475.01369 207.5
[M+NH4]+ 494.05479 207.4
[M+K]+ 514.98413 202.5
[M+H-H2O]+ 459.01823 191.8
[M+HCOO]- 521.01917 207.2
[M+CH3COO]- 535.03482 238.5
[M+Na-2H]- 496.99564 200.0
[M]+ 476.02042 206.7
[M]- 476.02152 206.7
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.