CID 505142

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

Structural Information

Molecular Formula
C20H19Cl2N5O4S
SMILES
CCNS(=O)(=O)C1=CC=CC(=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NC=NN3
InChI
InChI=1S/C20H19Cl2N5O4S/c1-2-25-32(30,31)15-5-3-4-14(9-15)27(11-13-6-7-16(21)17(22)8-13)19(29)10-18(28)20-23-12-24-26-20/h3-9,12,25H,2,10-11H2,1H3,(H,23,24,26)
InChIKey
SBBVPUWQQLVJPY-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-N-[3-(ethylsulfamoyl)phenyl]-3-oxo-3-(1H-1,2,4-triazol-5-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.05347 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.06075 208.4
[M+Na]+ 518.04269 215.0
[M-H]- 494.04619 214.7
[M+NH4]+ 513.08729 214.0
[M+K]+ 534.01663 208.7
[M+H-H2O]+ 478.05073 199.6
[M+HCOO]- 540.05167 213.4
[M+CH3COO]- 554.06732 235.6
[M+Na-2H]- 516.02814 208.0
[M]+ 495.05292 215.1
[M]- 495.05402 215.1
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.