CID 4267220

3,4,5-tri-meo-n-(2,2,2-tri-cl-1-(((2-cl-anilino)carbothioyl)amino)et)benzamide

Structural Information

Molecular Formula
C19H19Cl4N3O4S
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=CC=C2Cl
InChI
InChI=1S/C19H19Cl4N3O4S/c1-28-13-8-10(9-14(29-2)15(13)30-3)16(27)25-17(19(21,22)23)26-18(31)24-12-7-5-4-6-11(12)20/h4-9,17H,1-3H3,(H,25,27)(H2,24,26,31)
InChIKey
NICYDNNDMACHOV-UHFFFAOYSA-N
Compound name
3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.98505 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.992326 208.5
[M+Na]+ 547.974268 213.5
[M-H]- 523.977774 212.6
[M+NH4]+ 543.018873 216.1
[M+K]+ 563.948208 208.7
[M+H-H2O]+ 507.982310 204.5
[M+HCOO]- 569.983251 206.3
[M+CH3COO]- 583.998901 242.3
[M+Na-2H]- 545.959716 206.2
[M]+ 524.98450142 216.0
[M]- 524.98559858 216.0
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.