CID 505134

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

Structural Information

Molecular Formula
C22H21ClN4O4S
SMILES
CN(C)S(=O)(=O)C1=CC=CC(=C1)N(CC2=CC=C(C=C2)Cl)C(=O)CC(=O)C3=NC=CC=N3
InChI
InChI=1S/C22H21ClN4O4S/c1-26(2)32(30,31)19-6-3-5-18(13-19)27(15-16-7-9-17(23)10-8-16)21(29)14-20(28)22-24-11-4-12-25-22/h3-13H,14-15H2,1-2H3
InChIKey
VUMZDVZFDPJSAP-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)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

472.0972 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.10448 206.4
[M+Na]+ 495.08642 211.8
[M-H]- 471.08992 215.9
[M+NH4]+ 490.13102 212.6
[M+K]+ 511.06036 207.6
[M+H-H2O]+ 455.09446 195.7
[M+HCOO]- 517.09540 218.0
[M+CH3COO]- 531.11105 239.4
[M+Na-2H]- 493.07187 208.5
[M]+ 472.09665 213.9
[M]- 472.09775 213.9
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.