PubChemLite - 3-chloro-n-[3-chloro-2-(4-hydroxyphenyl)-4-oxo-cyclobutyl]-5-phenoxy-benzothiophene-2-carboxamide (C25H17Cl2NO4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)OC2=CC3=C(C=C2)SC(=C3Cl)C(=O)NC4C(C(C4=O)Cl)C5=CC=C(C=C5)O

InChI

InChI=1S/C25H17Cl2NO4S/c26-20-17-12-16(32-15-4-2-1-3-5-15)10-11-18(17)33-24(20)25(31)28-22-19(21(27)23(22)30)13-6-8-14(29)9-7-13/h1-12,19,21-22,29H,(H,28,31)

InChIKey

WTLZLZOFUNMLFO-UHFFFAOYSA-N

Compound name

3-chloro-N-[3-chloro-2-(4-hydroxyphenyl)-4-oxocyclobutyl]-5-phenoxy-1-benzothiophene-2-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]+	498.03282	203.7
[M+Na]+	520.01476	212.3
[M-H]-	496.01826	215.5
[M+NH4]+	515.05936	208.5
[M+K]+	535.98870	207.9
[M+H-H2O]+	480.02280	191.1
[M+HCOO]-	542.02374	211.2
[M+CH3COO]-	556.03939	212.6
[M+Na-2H]-	518.00021	201.4
[M]+	497.02499	220.4
[M]-	497.02609	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.03282

203.7

[M+Na]+

520.01476

212.3

[M-H]-

496.01826

215.5

[M+NH4]+

515.05936

208.5

[M+K]+

535.98870

207.9

[M+H-H2O]+

480.02280

191.1

[M+HCOO]-

542.02374

211.2

[M+CH3COO]-

556.03939

212.6

[M+Na-2H]-

518.00021

201.4

[M]+

497.02499

220.4

[M]-

497.02609

220.4

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

3-chloro-n-[3-chloro-2-(4-hydroxyphenyl)-4-oxo-cyclobutyl]-5-phenoxy-benzothiophene-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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