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]+ 525.99233 221.4
[M+Na]+ 547.97427 231.2
[M+NH4]+ 543.01887 226.1
[M+K]+ 563.94821 222.8
[M-H]- 523.97777 223.1
[M+Na-2H]- 545.95972 224.9
[M]+ 524.98450 224.5
[M]- 524.98560 224.5
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.