CID 4317284

3,4,5-trimethoxy-n-(2,2,2-trichloro-1-{[(2,4-dimethylanilino)carbothioyl]amino}ethyl)benzamide

Structural Information

Molecular Formula
C21H24Cl3N3O4S
SMILES
CC1=CC(=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC)C
InChI
InChI=1S/C21H24Cl3N3O4S/c1-11-6-7-14(12(2)8-11)25-20(32)27-19(21(22,23)24)26-18(28)13-9-15(29-3)17(31-5)16(10-13)30-4/h6-10,19H,1-5H3,(H,26,28)(H2,25,27,32)
InChIKey
FAFNQCOZEJABDF-UHFFFAOYSA-N
Compound name
3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.0553 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.06258 222.8
[M+Na]+ 542.04452 232.6
[M+NH4]+ 537.08912 227.5
[M+K]+ 558.01846 224.6
[M-H]- 518.04802 225.1
[M+Na-2H]- 540.02997 226.3
[M]+ 519.05475 225.9
[M]- 519.05585 225.9
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.