CID 5187770

N-(2,2,2-trichloro-1-{[(4-sulfamoylphenyl)carbamothioyl]amino}ethyl)benzamide

Structural Information

Molecular Formula
C16H15Cl3N4O3S2
SMILES
C1=CC=C(C=C1)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)N
InChI
InChI=1S/C16H15Cl3N4O3S2/c17-16(18,19)14(22-13(24)10-4-2-1-3-5-10)23-15(27)21-11-6-8-12(9-7-11)28(20,25)26/h1-9,14H,(H,22,24)(H2,20,25,26)(H2,21,23,27)
InChIKey
CJLLXVSXRKXZMM-UHFFFAOYSA-N
Compound name
N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

479.96512 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.97240 197.4
[M+Na]+ 502.95434 201.1
[M-H]- 478.95784 201.6
[M+NH4]+ 497.99894 205.5
[M+K]+ 518.92828 193.7
[M+H-H2O]+ 462.96238 193.1
[M+HCOO]- 524.96332 195.0
[M+CH3COO]- 538.97897 231.9
[M+Na-2H]- 500.93979 199.7
[M]+ 479.96457 199.0
[M]- 479.96567 199.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.