CID 2887217

3,4,5-trimethoxy-n(2,2,2-trichloro-1-((4-toluidinocarbothioyl)amino)et)benzamide

Structural Information

Molecular Formula
C20H22Cl3N3O4S
SMILES
CC1=CC=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC
InChI
InChI=1S/C20H22Cl3N3O4S/c1-11-5-7-13(8-6-11)24-19(31)26-18(20(21,22)23)25-17(27)12-9-14(28-2)16(30-4)15(10-12)29-3/h5-10,18H,1-4H3,(H,25,27)(H2,24,26,31)
InChIKey
IITNLGRVWMWOSO-UHFFFAOYSA-N
Compound name
3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.03967 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.04695 217.9
[M+Na]+ 528.02889 227.6
[M+NH4]+ 523.07349 222.8
[M+K]+ 544.00283 219.7
[M-H]- 504.03239 220.2
[M+Na-2H]- 526.01434 222.0
[M]+ 505.03912 221.0
[M]- 505.04022 221.0
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.