PubChemLite - Acetothiolutamide (C20H18F3N3O3S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)SC[C@@](C)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O

InChI

InChI=1S/C20H18F3N3O3S/c1-12(27)25-14-5-7-16(8-6-14)30-11-19(2,29)18(28)26-15-4-3-13(10-24)17(9-15)20(21,22)23/h3-9,29H,11H2,1-2H3,(H,25,27)(H,26,28)/t19-/m0/s1

InChIKey

FEDHYHIWSREKGN-IBGZPJMESA-N

Compound name

(2R)-3-(4-acetamidophenyl)sulfanyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

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]+	438.10938	207.8
[M+Na]+	460.09132	214.3
[M-H]-	436.09482	208.0
[M+NH4]+	455.13592	214.9
[M+K]+	476.06526	209.1
[M+H-H2O]+	420.09936	191.2
[M+HCOO]-	482.10030	215.1
[M+CH3COO]-	496.11595	236.3
[M+Na-2H]-	458.07677	206.0
[M]+	437.10155	200.4
[M]-	437.10265	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.10938

207.8

[M+Na]+

460.09132

214.3

[M-H]-

436.09482

208.0

[M+NH4]+

455.13592

214.9

[M+K]+

476.06526

209.1

[M+H-H2O]+

420.09936

191.2

[M+HCOO]-

482.10030

215.1

[M+CH3COO]-

496.11595

236.3

[M+Na-2H]-

458.07677

206.0

[M]+

437.10155

200.4

[M]-

437.10265

200.4

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

Acetothiolutamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe