618078-88-9 (C23H28N2O5S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)OCC(=O)NC2=C(C3=C(S2)CCCC3)C(=O)NC4CCS(=O)(=O)C4

InChI

InChI=1S/C23H28N2O5S2/c1-14-6-5-7-15(2)21(14)30-12-19(26)25-23-20(17-8-3-4-9-18(17)31-23)22(27)24-16-10-11-32(28,29)13-16/h5-7,16H,3-4,8-13H2,1-2H3,(H,24,27)(H,25,26)

InChIKey

ASWIIAQEMZDKKK-UHFFFAOYSA-N

Compound name

2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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]+	477.151226	209.4
[M+Na]+	499.133168	213.8
[M-H]-	475.136674	218.4
[M+NH4]+	494.177773	223.5
[M+K]+	515.107108	209.1
[M+H-H2O]+	459.141210	204.4
[M+HCOO]-	521.142151	218.9
[M+CH3COO]-	535.157801	234.8
[M+Na-2H]-	497.118616	206.6
[M]+	476.14340142	212.3
[M]-	476.14449858	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.151226

209.4

[M+Na]+

499.133168

213.8

[M-H]-

475.136674

218.4

[M+NH4]+

494.177773

223.5

[M+K]+

515.107108

209.1

[M+H-H2O]+

459.141210

204.4

[M+HCOO]-

521.142151

218.9

[M+CH3COO]-

535.157801

234.8

[M+Na-2H]-

497.118616

206.6

[M]+

476.14340142

212.3

[M]-

476.14449858

212.3

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

618078-88-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe