PubChemLite - Chembl382093 (C22H22N2O5S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)NS(=O)(=O)C3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C22H22N2O5S2/c1-2-29-21(25)19-16-11-5-6-12-17(16)30-20(19)23-22(26)24-31(27,28)18-13-7-9-14-8-3-4-10-15(14)18/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H2,23,24,26)

InChIKey

OYWJXXBCCOYYDV-UHFFFAOYSA-N

Compound name

ethyl 2-(naphthalen-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]+	459.10430	203.2
[M+Na]+	481.08624	208.4
[M-H]-	457.08974	210.1
[M+NH4]+	476.13084	215.1
[M+K]+	497.06018	203.4
[M+H-H2O]+	441.09428	196.7
[M+HCOO]-	503.09522	213.3
[M+CH3COO]-	517.11087	230.5
[M+Na-2H]-	479.07169	207.1
[M]+	458.09647	207.9
[M]-	458.09757	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.10430

203.2

[M+Na]+

481.08624

208.4

[M-H]-

457.08974

210.1

[M+NH4]+

476.13084

215.1

[M+K]+

497.06018

203.4

[M+H-H2O]+

441.09428

196.7

[M+HCOO]-

503.09522

213.3

[M+CH3COO]-

517.11087

230.5

[M+Na-2H]-

479.07169

207.1

[M]+

458.09647

207.9

[M]-

458.09757

207.9

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

Chembl382093

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe