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 209.5
[M+Na]+ 528.02889 214.7
[M-H]- 504.03239 215.0
[M+NH4]+ 523.07349 218.0
[M+K]+ 544.00283 209.4
[M+H-H2O]+ 488.03693 204.4
[M+HCOO]- 550.03787 212.1
[M+CH3COO]- 564.05352 241.4
[M+Na-2H]- 526.01434 207.7
[M]+ 505.03912 218.0
[M]- 505.04022 218.0
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.