CID 505131

N-(3,4-dichloro-benzyl)-n-(3-dimethylsulfamoyl-phenyl)-3-(5-ethyl-1h-[1,2,4]triazol-3-yl)-3-oxo-propionamide

Structural Information

Molecular Formula
C22H23Cl2N5O4S
SMILES
CCC1=NC(=NN1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC(=CC=C3)S(=O)(=O)N(C)C
InChI
InChI=1S/C22H23Cl2N5O4S/c1-4-20-25-22(27-26-20)19(30)12-21(31)29(13-14-8-9-17(23)18(24)10-14)15-6-5-7-16(11-15)34(32,33)28(2)3/h5-11H,4,12-13H2,1-3H3,(H,25,26,27)
InChIKey
HMKIEVMOAYPJBC-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethyl-1H-1,2,4-triazol-3-yl)-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.0848 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.09208 216.4
[M+Na]+ 546.07402 223.0
[M-H]- 522.07752 224.2
[M+NH4]+ 541.11862 221.9
[M+K]+ 562.04796 217.8
[M+H-H2O]+ 506.08206 207.5
[M+HCOO]- 568.08300 221.3
[M+CH3COO]- 582.09865 245.4
[M+Na-2H]- 544.05947 214.0
[M]+ 523.08425 225.6
[M]- 523.08535 225.6
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.