CID 4101368

Dtxsid201123603

Structural Information

Molecular Formula
C17H15Cl3IN3O2S
SMILES
COC1=CC=CC(=C1)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=CC=C2I
InChI
InChI=1S/C17H15Cl3IN3O2S/c1-26-11-6-4-5-10(9-11)14(25)23-15(17(18,19)20)24-16(27)22-13-8-3-2-7-12(13)21/h2-9,15H,1H3,(H,23,25)(H2,22,24,27)
InChIKey
DDSOMEGWGOYDFB-UHFFFAOYSA-N
Compound name
3-methoxy-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

556.89954 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.90682 209.2
[M+Na]+ 579.88876 207.6
[M-H]- 555.89226 207.3
[M+NH4]+ 574.93336 215.0
[M+K]+ 595.86270 206.6
[M+H-H2O]+ 539.89680 200.4
[M+HCOO]- 601.89774 207.9
[M+CH3COO]- 615.91339 234.5
[M+Na-2H]- 577.87421 197.5
[M]+ 556.89899 210.3
[M]- 556.90009 210.3
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.