CID 4551667

3-br-n-(2,2,2-trichloro-1-(((4-ethoxyanilino)carbothioyl)amino)ethyl)benzamide

Structural Information

Molecular Formula
C18H17BrCl3N3O2S
SMILES
CCOC1=CC=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC(=CC=C2)Br
InChI
InChI=1S/C18H17BrCl3N3O2S/c1-2-27-14-8-6-13(7-9-14)23-17(28)25-16(18(20,21)22)24-15(26)11-4-3-5-12(19)10-11/h3-10,16H,2H2,1H3,(H,24,26)(H2,23,25,28)
InChIKey
KRKPMHORARJQLR-UHFFFAOYSA-N
Compound name
3-bromo-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.929 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.93628 194.0
[M+Na]+ 545.91822 202.4
[M-H]- 521.92172 201.1
[M+NH4]+ 540.96282 205.5
[M+K]+ 561.89216 186.7
[M+H-H2O]+ 505.92626 193.9
[M+HCOO]- 567.92720 195.2
[M+CH3COO]- 581.94285 235.5
[M+Na-2H]- 543.90367 195.8
[M]+ 522.92845 215.6
[M]- 522.92955 215.6
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.