PubChemLite - 3,4,5-trimethoxy-n-(2,2,2-trichloro-1-{[(2,5-dimethoxyanilino)carbothioyl]amino}ethyl)benzamide (C21H24Cl3N3O6S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)OC)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC

InChI

InChI=1S/C21H24Cl3N3O6S/c1-29-12-6-7-14(30-2)13(10-12)25-20(34)27-19(21(22,23)24)26-18(28)11-8-15(31-3)17(33-5)16(9-11)32-4/h6-10,19H,1-5H3,(H,26,28)(H2,25,27,34)

InChIKey

CYTOSNVQTAOFDW-UHFFFAOYSA-N

Compound name

3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]benzamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	552.05245	216.7
[M+Na]+	574.03439	221.5
[M-H]-	550.03789	222.4
[M+NH4]+	569.07899	223.5
[M+K]+	590.00833	218.0
[M+H-H2O]+	534.04243	211.5
[M+HCOO]-	596.04337	219.5
[M+CH3COO]-	610.05902	249.6
[M+Na-2H]-	572.01984	214.9
[M]+	551.04462	228.7
[M]-	551.04572	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.05245

216.7

[M+Na]+

574.03439

221.5

[M-H]-

550.03789

222.4

[M+NH4]+

569.07899

223.5

[M+K]+

590.00833

218.0

[M+H-H2O]+

534.04243

211.5

[M+HCOO]-

596.04337

219.5

[M+CH3COO]-

610.05902

249.6

[M+Na-2H]-

572.01984

214.9

[M]+

551.04462

228.7

[M]-

551.04572

228.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe