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 208.5
[M+Na]+ 547.97427 213.5
[M-H]- 523.97777 212.6
[M+NH4]+ 543.01887 216.1
[M+K]+ 563.94821 208.7
[M+H-H2O]+ 507.98231 204.5
[M+HCOO]- 569.98325 206.3
[M+CH3COO]- 583.99890 242.3
[M+Na-2H]- 545.95972 206.2
[M]+ 524.98450 216.0
[M]- 524.98560 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.