PubChemLite - Chembl199678 (C20H24N2O5S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(SC2=C1CC(CC2)C)NC(=O)NS(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C20H24N2O5S2/c1-4-27-19(23)17-15-11-13(3)7-10-16(15)28-18(17)21-20(24)22-29(25,26)14-8-5-12(2)6-9-14/h5-6,8-9,13H,4,7,10-11H2,1-3H3,(H2,21,22,24)

InChIKey

UEDYQOYXSITYBW-UHFFFAOYSA-N

Compound name

ethyl 5-methyl-2-[(4-methylphenyl)sulfonylcarbamoylamino]-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]+	437.11995	200.3
[M+Na]+	459.10189	204.9
[M-H]-	435.10539	206.4
[M+NH4]+	454.14649	212.4
[M+K]+	475.07583	200.3
[M+H-H2O]+	419.10993	194.0
[M+HCOO]-	481.11087	209.6
[M+CH3COO]-	495.12652	228.3
[M+Na-2H]-	457.08734	200.1
[M]+	436.11212	204.3
[M]-	436.11322	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.11995

200.3

[M+Na]+

459.10189

204.9

[M-H]-

435.10539

206.4

[M+NH4]+

454.14649

212.4

[M+K]+

475.07583

200.3

[M+H-H2O]+

419.10993

194.0

[M+HCOO]-

481.11087

209.6

[M+CH3COO]-

495.12652

228.3

[M+Na-2H]-

457.08734

200.1

[M]+

436.11212

204.3

[M]-

436.11322

204.3

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

Chembl199678

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe