PubChemLite - 3,4,5-trimethoxy-n-(2,2,2-trichloro-1-{[(2,4-dibromo-5-methylanilino)carbothioyl]amino}ethyl)benzamide (C20H20Br2Cl3N3O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1Br)Br)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC

InChI

InChI=1S/C20H20Br2Cl3N3O4S/c1-9-5-13(12(22)8-11(9)21)26-19(33)28-18(20(23,24)25)27-17(29)10-6-14(30-2)16(32-4)15(7-10)31-3/h5-8,18H,1-4H3,(H,27,29)(H2,26,28,33)

InChIKey

XEDWFHDCXWZWHB-UHFFFAOYSA-N

Compound name

3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2,4-dibromo-5-methylphenyl)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]+	661.86798	198.8
[M+Na]+	683.84992	207.5
[M-H]-	659.85342	206.3
[M+NH4]+	678.89452	207.7
[M+K]+	699.82386	188.8
[M+H-H2O]+	643.85796	204.5
[M+HCOO]-	705.85890	197.3
[M+CH3COO]-	719.87455	253.7
[M+Na-2H]-	681.83537	198.7
[M]+	660.86015	236.8
[M]-	660.86125	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

661.86798

198.8

[M+Na]+

683.84992

207.5

[M-H]-

659.85342

206.3

[M+NH4]+

678.89452

207.7

[M+K]+

699.82386

188.8

[M+H-H2O]+

643.85796

204.5

[M+HCOO]-

705.85890

197.3

[M+CH3COO]-

719.87455

253.7

[M+Na-2H]-

681.83537

198.7

[M]+

660.86015

236.8

[M]-

660.86125

236.8

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-{[(2,4-dibromo-5-methylanilino)carbothioyl]amino}ethyl)benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe