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]+ 462.132736 212.4
[M+Na]+ 484.114678 219.1
[M-H]- 460.118184 218.3
[M+NH4]+ 479.159283 217.0
[M+K]+ 500.088618 213.3
[M+H-H2O]+ 444.122720 194.0
[M+HCOO]- 506.123661 224.7
[M+CH3COO]- 520.139311 248.3
[M+Na-2H]- 482.100126 210.7
[M]+ 461.12491142 211.4
[M]- 461.12600858 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.