PubChemLite - 3,4,5-trimethoxy-n-(2,2,2-trichloro-1-{[(2,5-dimethylanilino)carbothioyl]amino}ethyl)benzamide (C21H24Cl3N3O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC

InChI

InChI=1S/C21H24Cl3N3O4S/c1-11-6-7-12(2)14(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

ZXVKPVLNWSZYPW-UHFFFAOYSA-N

Compound name

3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)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]+	520.06258	214.0
[M+Na]+	542.04452	219.4
[M-H]-	518.04802	219.5
[M+NH4]+	537.08912	222.1
[M+K]+	558.01846	214.2
[M+H-H2O]+	502.05256	208.9
[M+HCOO]-	564.05350	216.2
[M+CH3COO]-	578.06915	245.5
[M+Na-2H]-	540.02997	211.1
[M]+	519.05475	223.2
[M]-	519.05585	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.06258

214.0

[M+Na]+

542.04452

219.4

[M-H]-

518.04802

219.5

[M+NH4]+

537.08912

222.1

[M+K]+

558.01846

214.2

[M+H-H2O]+

502.05256

208.9

[M+HCOO]-

564.05350

216.2

[M+CH3COO]-

578.06915

245.5

[M+Na-2H]-

540.02997

211.1

[M]+

519.05475

223.2

[M]-

519.05585

223.2

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-dimethylanilino)carbothioyl]amino}ethyl)benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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