CID 505167

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

Structural Information

Molecular Formula
C24H22Cl2N4O3
SMILES
CC1=C(C=C(C=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3)C(=O)N(C)C
InChI
InChI=1S/C24H22Cl2N4O3/c1-15-5-7-17(12-18(15)24(33)29(2)3)30(14-16-6-8-19(25)20(26)11-16)22(32)13-21(31)23-27-9-4-10-28-23/h4-12H,13-14H2,1-3H3
InChIKey
BQXGIJINSDSPCH-UHFFFAOYSA-N
Compound name
5-[(3,4-dichlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N,2-trimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.1069 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.11418 210.1
[M+Na]+ 507.09612 216.4
[M-H]- 483.09962 219.1
[M+NH4]+ 502.14072 216.5
[M+K]+ 523.07006 211.6
[M+H-H2O]+ 467.10416 199.2
[M+HCOO]- 529.10510 221.5
[M+CH3COO]- 543.12075 246.1
[M+Na-2H]- 505.08157 208.5
[M]+ 484.10635 218.1
[M]- 484.10745 218.1
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.