PubChemLite - Chembl437897 (C21H23N3O5S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H23N3O5S2/c1-4-29-19(25)17-15-9-10-21(2,3)11-16(15)30-18(17)23-20(26)24-31(27,28)14-7-5-13(12-22)6-8-14/h5-8H,4,9-11H2,1-3H3,(H2,23,24,26)

InChIKey

GPEYHWQPZHXNKL-UHFFFAOYSA-N

Compound name

ethyl 2-[(4-cyanophenyl)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]+	462.11518	222.1
[M+Na]+	484.09712	230.1
[M-H]-	460.10062	227.6
[M+NH4]+	479.14172	233.8
[M+K]+	500.07106	224.0
[M+H-H2O]+	444.10516	210.2
[M+HCOO]-	506.10610	228.1
[M+CH3COO]-	520.12175	238.7
[M+Na-2H]-	482.08257	222.0
[M]+	461.10735	221.2
[M]-	461.10845	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.11518

222.1

[M+Na]+

484.09712

230.1

[M-H]-

460.10062

227.6

[M+NH4]+

479.14172

233.8

[M+K]+

500.07106

224.0

[M+H-H2O]+

444.10516

210.2

[M+HCOO]-

506.10610

228.1

[M+CH3COO]-

520.12175

238.7

[M+Na-2H]-

482.08257

222.0

[M]+

461.10735

221.2

[M]-

461.10845

221.2

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

Chembl437897

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe