CID 505189

3-cyano-5-[(3,4-dichloro-benzyl)-(3-oxo-3-pyrimidin-2-yl-propionyl)-amino]-n,n-dimethyl-benzamide

Structural Information

Molecular Formula
C24H19Cl2N5O3
SMILES
CN(C)C(=O)C1=CC(=CC(=C1)C#N)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C24H19Cl2N5O3/c1-30(2)24(34)17-8-16(13-27)9-18(11-17)31(14-15-4-5-19(25)20(26)10-15)22(33)12-21(32)23-28-6-3-7-29-23/h3-11H,12,14H2,1-2H3
InChIKey
LCBHNUFRJLSZAW-UHFFFAOYSA-N
Compound name
3-cyano-5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.0865 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.09378 215.7
[M+Na]+ 518.07572 223.6
[M-H]- 494.07922 221.4
[M+NH4]+ 513.12032 220.1
[M+K]+ 534.04966 217.1
[M+H-H2O]+ 478.08376 198.3
[M+HCOO]- 540.08470 223.7
[M+CH3COO]- 554.10035 252.3
[M+Na-2H]- 516.06117 212.9
[M]+ 495.08595 216.7
[M]- 495.08705 216.7
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.