PubChemLite - Chembl425740 (C24H26ClN3O3S)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1C=C(C(=O)C2=C1SC(=C2)C#CCO)C(=O)NCC3=CC=C(C=C3)Cl

InChI

InChI=1S/C24H26ClN3O3S/c1-3-27(4-2)11-12-28-16-21(23(31)26-15-17-7-9-18(25)10-8-17)22(30)20-14-19(6-5-13-29)32-24(20)28/h7-10,14,16,29H,3-4,11-13,15H2,1-2H3,(H,26,31)

InChIKey

OPBJVFBXYFEREU-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-7-[2-(diethylamino)ethyl]-2-(3-hydroxyprop-1-ynyl)-4-oxothieno[2,3-b]pyridine-5-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]+	472.14562	220.9
[M+Na]+	494.12756	231.3
[M-H]-	470.13106	225.0
[M+NH4]+	489.17216	230.4
[M+K]+	510.10150	222.0
[M+H-H2O]+	454.13560	207.1
[M+HCOO]-	516.13654	228.5
[M+CH3COO]-	530.15219	239.4
[M+Na-2H]-	492.11301	216.7
[M]+	471.13779	223.9
[M]-	471.13889	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.14562

220.9

[M+Na]+

494.12756

231.3

[M-H]-

470.13106

225.0

[M+NH4]+

489.17216

230.4

[M+K]+

510.10150

222.0

[M+H-H2O]+

454.13560

207.1

[M+HCOO]-

516.13654

228.5

[M+CH3COO]-

530.15219

239.4

[M+Na-2H]-

492.11301

216.7

[M]+

471.13779

223.9

[M]-

471.13889

223.9

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

Chembl425740

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe