CID 3093475

Dtxsid901041187

Structural Information

Molecular Formula
C24H21Cl4N5OS
SMILES
CC1=CC=CC=C1N=NC2=CC(=C(C=C2)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C3=CC(=CC=C3)Cl)C
InChI
InChI=1S/C24H21Cl4N5OS/c1-14-6-3-4-9-20(14)33-32-18-10-11-19(15(2)12-18)29-23(35)31-22(24(26,27)28)30-21(34)16-7-5-8-17(25)13-16/h3-13,22H,1-2H3,(H,30,34)(H2,29,31,35)
InChIKey
YTIQYBYGQJAOEQ-UHFFFAOYSA-N
Compound name
3-chloro-N-[2,2,2-trichloro-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.0221 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.02938 229.7
[M+Na]+ 590.01132 234.2
[M-H]- 566.01482 237.8
[M+NH4]+ 585.05592 236.0
[M+K]+ 605.98526 227.6
[M+H-H2O]+ 550.01936 222.7
[M+HCOO]- 612.02030 231.0
[M+CH3COO]- 626.03595 257.9
[M+Na-2H]- 587.99677 228.1
[M]+ 567.02155 234.9
[M]- 567.02265 234.9
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.