CID 505275

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

Structural Information

Molecular Formula
C22H18Cl2N4O3
SMILES
CNC(=O)C1=CC=C(C=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C22H18Cl2N4O3/c1-25-22(31)15-4-6-16(7-5-15)28(13-14-3-8-17(23)18(24)11-14)20(30)12-19(29)21-26-9-2-10-27-21/h2-11H,12-13H2,1H3,(H,25,31)
InChIKey
QVYVAQMVFNEBMU-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.0756 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.08288 202.2
[M+Na]+ 479.06482 208.3
[M-H]- 455.06832 209.6
[M+NH4]+ 474.10942 208.7
[M+K]+ 495.03876 202.5
[M+H-H2O]+ 439.07286 191.5
[M+HCOO]- 501.07380 213.6
[M+CH3COO]- 515.08945 236.2
[M+Na-2H]- 477.05027 202.8
[M]+ 456.07505 207.7
[M]- 456.07615 207.7
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.