PubChemLite - Chembl247750 (C23H23ClN4O3S2)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1SC(=C2)CN(C)CC(C3=NC=CS3)O)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C23H23ClN4O3S2/c1-27(13-19(29)22-25-7-8-32-22)11-16-9-17-20(30)18(12-28(2)23(17)33-16)21(31)26-10-14-3-5-15(24)6-4-14/h3-9,12,19,29H,10-11,13H2,1-2H3,(H,26,31)

InChIKey

DWZJDIBKSXNONS-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(1,3-thiazol-2-yl)ethyl]-methylamino]methyl]-7-methyl-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]+	503.09728	215.2
[M+Na]+	525.07922	224.1
[M-H]-	501.08272	224.8
[M+NH4]+	520.12382	225.6
[M+K]+	541.05316	217.5
[M+H-H2O]+	485.08726	208.9
[M+HCOO]-	547.08820	223.5
[M+CH3COO]-	561.10385	223.8
[M+Na-2H]-	523.06467	212.2
[M]+	502.08945	225.5
[M]-	502.09055	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.09728

215.2

[M+Na]+

525.07922

224.1

[M-H]-

501.08272

224.8

[M+NH4]+

520.12382

225.6

[M+K]+

541.05316

217.5

[M+H-H2O]+

485.08726

208.9

[M+HCOO]-

547.08820

223.5

[M+CH3COO]-

561.10385

223.8

[M+Na-2H]-

523.06467

212.2

[M]+

502.08945

225.5

[M]-

502.09055

225.5

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

Chembl247750

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe