PubChemLite - 609794-36-7 (C23H23N3O3S)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C1)C(=C(S2)NC(=O)COC3=CC=CC=C3)C(=O)NCC4=CN=CC=C4

InChI

InChI=1S/C23H23N3O3S/c27-20(15-29-17-8-2-1-3-9-17)26-23-21(18-10-4-5-11-19(18)30-23)22(28)25-14-16-7-6-12-24-13-16/h1-3,6-9,12-13H,4-5,10-11,14-15H2,(H,25,28)(H,26,27)

InChIKey

DJKWRHJOCQMDQY-UHFFFAOYSA-N

Compound name

2-[(2-phenoxyacetyl)amino]-N-(pyridin-3-ylmethyl)-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]+	422.15331	196.6
[M+Na]+	444.13525	199.7
[M-H]-	420.13875	204.7
[M+NH4]+	439.17985	207.0
[M+K]+	460.10919	194.4
[M+H-H2O]+	404.14329	187.1
[M+HCOO]-	466.14423	211.8
[M+CH3COO]-	480.15988	204.4
[M+Na-2H]-	442.12070	197.2
[M]+	421.14548	196.8
[M]-	421.14658	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.15331

196.6

[M+Na]+

444.13525

199.7

[M-H]-

420.13875

204.7

[M+NH4]+

439.17985

207.0

[M+K]+

460.10919

194.4

[M+H-H2O]+

404.14329

187.1

[M+HCOO]-

466.14423

211.8

[M+CH3COO]-

480.15988

204.4

[M+Na-2H]-

442.12070

197.2

[M]+

421.14548

196.8

[M]-

421.14658

196.8

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

609794-36-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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