PubChemLite - Chembl373180 (C20H23FN2O5S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H23FN2O5S2/c1-4-28-18(24)16-14-9-10-20(2,3)11-15(14)29-17(16)22-19(25)23-30(26,27)13-7-5-12(21)6-8-13/h5-8H,4,9-11H2,1-3H3,(H2,22,23,25)

InChIKey

GVAGJAAONUPELO-UHFFFAOYSA-N

Compound name

ethyl 2-[(4-fluorophenyl)sulfonylcarbamoylamino]-6,6-dimethyl-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]+	455.11052	201.0
[M+Na]+	477.09246	206.3
[M-H]-	453.09596	205.5
[M+NH4]+	472.13706	214.2
[M+K]+	493.06640	201.6
[M+H-H2O]+	437.10050	194.6
[M+HCOO]-	499.10144	209.1
[M+CH3COO]-	513.11709	230.3
[M+Na-2H]-	475.07791	202.3
[M]+	454.10269	204.6
[M]-	454.10379	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.11052

201.0

[M+Na]+

477.09246

206.3

[M-H]-

453.09596

205.5

[M+NH4]+

472.13706

214.2

[M+K]+

493.06640

201.6

[M+H-H2O]+

437.10050

194.6

[M+HCOO]-

499.10144

209.1

[M+CH3COO]-

513.11709

230.3

[M+Na-2H]-

475.07791

202.3

[M]+

454.10269

204.6

[M]-

454.10379

204.6

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

Chembl373180

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe