CID 505296

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

Structural Information

Molecular Formula
C23H20Cl2N4O4
SMILES
CNC(=O)C1=C(C=C(C=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3)OC
InChI
InChI=1S/C23H20Cl2N4O4/c1-26-23(32)16-6-5-15(11-20(16)33-2)29(13-14-4-7-17(24)18(25)10-14)21(31)12-19(30)22-27-8-3-9-28-22/h3-11H,12-13H2,1-2H3,(H,26,32)
InChIKey
PWIHADYCKZZAQX-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-2-methoxy-N-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.08615 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.09343 208.7
[M+Na]+ 509.07537 215.0
[M-H]- 485.07887 216.5
[M+NH4]+ 504.11997 214.3
[M+K]+ 525.04931 210.0
[M+H-H2O]+ 469.08341 198.0
[M+HCOO]- 531.08435 220.1
[M+CH3COO]- 545.10000 242.4
[M+Na-2H]- 507.06082 208.4
[M]+ 486.08560 216.4
[M]- 486.08670 216.4
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.