PubChemLite - Chembl198083 (C21H23F3N2O6S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(SC2=C1CCC(C2)(C)C)NC(=O)NS(=O)(=O)C3=CC=CC=C3OC(F)(F)F

InChI

InChI=1S/C21H23F3N2O6S2/c1-4-31-18(27)16-12-9-10-20(2,3)11-14(12)33-17(16)25-19(28)26-34(29,30)15-8-6-5-7-13(15)32-21(22,23)24/h5-8H,4,9-11H2,1-3H3,(H2,25,26,28)

InChIKey

WOXVYFAINVHUMV-UHFFFAOYSA-N

Compound name

ethyl 6,6-dimethyl-2-[[2-(trifluoromethoxy)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]+	521.10228	212.4
[M+Na]+	543.08422	217.0
[M-H]-	519.08772	213.9
[M+NH4]+	538.12882	222.6
[M+K]+	559.05816	213.0
[M+H-H2O]+	503.09226	204.5
[M+HCOO]-	565.09320	217.0
[M+CH3COO]-	579.10885	240.2
[M+Na-2H]-	541.06967	214.8
[M]+	520.09445	215.0
[M]-	520.09555	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.10228

212.4

[M+Na]+

543.08422

217.0

[M-H]-

519.08772

213.9

[M+NH4]+

538.12882

222.6

[M+K]+

559.05816

213.0

[M+H-H2O]+

503.09226

204.5

[M+HCOO]-

565.09320

217.0

[M+CH3COO]-

579.10885

240.2

[M+Na-2H]-

541.06967

214.8

[M]+

520.09445

215.0

[M]-

520.09555

215.0

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

Chembl198083

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe