PubChemLite - Benzofuran-2--carboxylic acid-{4-[3-(1-benzofuran-2-yl-ethyl)-thioureido]-phenyl}-amide (C26H21N3O3S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=C(O2)CCNC(=S)NC3=CC=C(C=C3)NC(=O)C4=CC5=CC=CC=C5O4

InChI

InChI=1S/C26H21N3O3S/c30-25(24-16-18-6-2-4-8-23(18)32-24)28-19-9-11-20(12-10-19)29-26(33)27-14-13-21-15-17-5-1-3-7-22(17)31-21/h1-12,15-16H,13-14H2,(H,28,30)(H2,27,29,33)

InChIKey

VOCKTCDLVUFVQW-UHFFFAOYSA-N

Compound name

N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]phenyl]-1-benzofuran-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]+	456.13765	207.5
[M+Na]+	478.11959	215.3
[M-H]-	454.12309	221.4
[M+NH4]+	473.16419	218.7
[M+K]+	494.09353	211.3
[M+H-H2O]+	438.12763	200.5
[M+HCOO]-	500.12857	228.5
[M+CH3COO]-	514.14422	217.6
[M+Na-2H]-	476.10504	211.1
[M]+	455.12982	214.7
[M]-	455.13092	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.13765

207.5

[M+Na]+

478.11959

215.3

[M-H]-

454.12309

221.4

[M+NH4]+

473.16419

218.7

[M+K]+

494.09353

211.3

[M+H-H2O]+

438.12763

200.5

[M+HCOO]-

500.12857

228.5

[M+CH3COO]-

514.14422

217.6

[M+Na-2H]-

476.10504

211.1

[M]+

455.12982

214.7

[M]-

455.13092

214.7

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

Benzofuran-2--carboxylic acid-{4-[3-(1-benzofuran-2-yl-ethyl)-thioureido]-phenyl}-amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe