CID 505216

3-[(3-chloro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-5-cyano-n,n-dimethyl-benzamide

Structural Information

Molecular Formula
C24H20ClN5O3
SMILES
CN(C)C(=O)C1=CC(=CC(=C1)C#N)N(CC2=CC(=CC=C2)Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C24H20ClN5O3/c1-29(2)24(33)18-9-17(14-26)11-20(12-18)30(15-16-5-3-6-19(25)10-16)22(32)13-21(31)23-27-7-4-8-28-23/h3-12H,13,15H2,1-2H3
InChIKey
ZVXOYZCTVHCOTR-UHFFFAOYSA-N
Compound name
3-[(3-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-5-cyano-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.12546 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.13274 212.4
[M+Na]+ 484.11468 219.1
[M-H]- 460.11818 218.3
[M+NH4]+ 479.15928 217.0
[M+K]+ 500.08862 213.3
[M+H-H2O]+ 444.12272 194.0
[M+HCOO]- 506.12366 224.7
[M+CH3COO]- 520.13931 248.3
[M+Na-2H]- 482.10013 210.7
[M]+ 461.12491 211.4
[M]- 461.12601 211.4
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.