PubChemLite - Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-6,6-dimethyl-2-[[[[(4-methyl-2-pyridinyl)sulfonyl]amino]carbonyl]amino]-, ethyl ester (C20H25N3O5S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H25N3O5S2/c1-5-28-18(24)16-13-6-8-20(3,4)11-14(13)29-17(16)22-19(25)23-30(26,27)15-10-12(2)7-9-21-15/h7,9-10H,5-6,8,11H2,1-4H3,(H2,22,23,25)

InChIKey

FFTYQXRJIABZFP-UHFFFAOYSA-N

Compound name

ethyl 6,6-dimethyl-2-[(4-methylpyridin-2-yl)sulfonylcarbamoylamino]-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]+	452.13085	202.0
[M+Na]+	474.11279	207.3
[M-H]-	450.11629	206.8
[M+NH4]+	469.15739	214.1
[M+K]+	490.08673	203.0
[M+H-H2O]+	434.12083	196.0
[M+HCOO]-	496.12177	210.1
[M+CH3COO]-	510.13742	230.4
[M+Na-2H]-	472.09824	203.9
[M]+	451.12302	206.9
[M]-	451.12412	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.13085

202.0

[M+Na]+

474.11279

207.3

[M-H]-

450.11629

206.8

[M+NH4]+

469.15739

214.1

[M+K]+

490.08673

203.0

[M+H-H2O]+

434.12083

196.0

[M+HCOO]-

496.12177

210.1

[M+CH3COO]-

510.13742

230.4

[M+Na-2H]-

472.09824

203.9

[M]+

451.12302

206.9

[M]-

451.12412

206.9

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

Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-6,6-dimethyl-2-[[[[(4-methyl-2-pyridinyl)sulfonyl]amino]carbonyl]amino]-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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