CID 505146

N-(3,4-dichloro-benzyl)-3-oxo-n-[3-(propane-2-sulfonyl)-phenyl]-3-pyrimidin-2-yl-propionamide

Structural Information

Molecular Formula
C23H21Cl2N3O4S
SMILES
CC(C)S(=O)(=O)C1=CC=CC(=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C23H21Cl2N3O4S/c1-15(2)33(31,32)18-6-3-5-17(12-18)28(14-16-7-8-19(24)20(25)11-16)22(30)13-21(29)23-26-9-4-10-27-23/h3-12,15H,13-14H2,1-2H3
InChIKey
VULNWYLTXPEOEB-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-(3-propan-2-ylsulfonylphenyl)-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.063 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.07028 208.7
[M+Na]+ 528.05222 215.2
[M-H]- 504.05572 216.7
[M+NH4]+ 523.09682 214.3
[M+K]+ 544.02616 209.5
[M+H-H2O]+ 488.06026 199.4
[M+HCOO]- 550.06120 212.8
[M+CH3COO]- 564.07685 239.7
[M+Na-2H]- 526.03767 208.2
[M]+ 505.06245 217.4
[M]- 505.06355 217.4
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.