CID 505067

N-(3,4-dichloro-benzyl)-n-(3-dimethylsulfamoyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide

Structural Information

Molecular Formula
C22H20Cl2N4O4S
SMILES
CN(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/C22H20Cl2N4O4S/c1-27(2)33(31,32)17-6-3-5-16(12-17)28(14-15-7-8-18(23)19(24)11-15)21(30)13-20(29)22-25-9-4-10-26-22/h3-12H,13-14H2,1-2H3
InChIKey
WHJABZVXBXKZDP-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.05823 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.06551 209.6
[M+Na]+ 529.04745 216.1
[M-H]- 505.05095 219.1
[M+NH4]+ 524.09205 215.5
[M+K]+ 545.02139 211.3
[M+H-H2O]+ 489.05549 199.9
[M+HCOO]- 551.05643 216.5
[M+CH3COO]- 565.07208 244.1
[M+Na-2H]- 527.03290 210.7
[M]+ 506.05768 219.1
[M]- 506.05878 219.1
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.