CID 5106841

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

Structural Information

Molecular Formula
C19H19Cl3IN3O4S
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=CC=C2I
InChI
InChI=1S/C19H19Cl3IN3O4S/c1-28-13-8-10(9-14(29-2)15(13)30-3)16(27)25-17(19(20,21)22)26-18(31)24-12-7-5-4-6-11(12)23/h4-9,17H,1-3H3,(H,25,27)(H2,24,26,31)
InChIKey
IHRZQOUOUUZTRQ-UHFFFAOYSA-N
Compound name
3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.92065 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.92793 234.1
[M+Na]+ 639.90987 236.6
[M+NH4]+ 634.95447 234.9
[M+K]+ 655.88381 231.2
[M-H]- 615.91337 230.5
[M+Na-2H]- 637.89532 225.7
[M]+ 616.92010 233.4
[M]- 616.92120 233.4
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.