PubChemLite - Chembl197815 (C21H23F3N2O5S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(SC2=C1CCC(C2)(C)C)NC(=O)NS(=O)(=O)C3=CC=CC=C3C(F)(F)F

InChI

InChI=1S/C21H23F3N2O5S2/c1-4-31-18(27)16-12-9-10-20(2,3)11-14(12)32-17(16)25-19(28)26-33(29,30)15-8-6-5-7-13(15)21(22,23)24/h5-8H,4,9-11H2,1-3H3,(H2,25,26,28)

InChIKey

YBHCAAVIBUPDBH-UHFFFAOYSA-N

Compound name

ethyl 6,6-dimethyl-2-[[2-(trifluoromethyl)phenyl]sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate

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]+	505.10732	209.8
[M+Na]+	527.08926	214.8
[M-H]-	503.09276	211.4
[M+NH4]+	522.13386	220.8
[M+K]+	543.06320	210.0
[M+H-H2O]+	487.09730	202.0
[M+HCOO]-	549.09824	214.1
[M+CH3COO]-	563.11389	238.0
[M+Na-2H]-	525.07471	211.5
[M]+	504.09949	211.0
[M]-	504.10059	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.10732

209.8

[M+Na]+

527.08926

214.8

[M-H]-

503.09276

211.4

[M+NH4]+

522.13386

220.8

[M+K]+

543.06320

210.0

[M+H-H2O]+

487.09730

202.0

[M+HCOO]-

549.09824

214.1

[M+CH3COO]-

563.11389

238.0

[M+Na-2H]-

525.07471

211.5

[M]+

504.09949

211.0

[M]-

504.10059

211.0

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

Chembl197815

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe