PubChemLite - Ethyl 2-(indolin-1-ylsulfonylcarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate (C20H23N3O5S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)NS(=O)(=O)N3CCC4=CC=CC=C43

InChI

InChI=1S/C20H23N3O5S2/c1-2-28-19(24)17-14-8-4-6-10-16(14)29-18(17)21-20(25)22-30(26,27)23-12-11-13-7-3-5-9-15(13)23/h3,5,7,9H,2,4,6,8,10-12H2,1H3,(H2,21,22,25)

InChIKey

LDHZMQNAULPUOA-UHFFFAOYSA-N

Compound name

ethyl 2-(2,3-dihydroindol-1-ylsulfonylcarbamoylamino)-4,5,6,7-tetrahydro-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]+	450.11518	201.4
[M+Na]+	472.09712	205.9
[M-H]-	448.10062	207.3
[M+NH4]+	467.14172	214.5
[M+K]+	488.07106	202.2
[M+H-H2O]+	432.10516	196.7
[M+HCOO]-	494.10610	209.4
[M+CH3COO]-	508.12175	227.8
[M+Na-2H]-	470.08257	202.4
[M]+	449.10735	204.9
[M]-	449.10845	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.11518

201.4

[M+Na]+

472.09712

205.9

[M-H]-

448.10062

207.3

[M+NH4]+

467.14172

214.5

[M+K]+

488.07106

202.2

[M+H-H2O]+

432.10516

196.7

[M+HCOO]-

494.10610

209.4

[M+CH3COO]-

508.12175

227.8

[M+Na-2H]-

470.08257

202.4

[M]+

449.10735

204.9

[M]-

449.10845

204.9

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

Ethyl 2-(indolin-1-ylsulfonylcarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe