PubChemLite - Chembl247357 (C24H24ClN3O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H24ClN3O3S2/c1-27(14-20(29)21-4-3-9-32-21)12-17-10-18-22(30)19(13-28(2)24(18)33-17)23(31)26-11-15-5-7-16(25)8-6-15/h3-10,13,20,29H,11-12,14H2,1-2H3,(H,26,31)

InChIKey

XJFZWKKOFCPKBD-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-thiophen-2-ylethyl)-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]+	502.10204	217.5
[M+Na]+	524.08398	226.0
[M-H]-	500.08748	228.0
[M+NH4]+	519.12858	229.2
[M+K]+	540.05792	219.2
[M+H-H2O]+	484.09202	211.6
[M+HCOO]-	546.09296	226.6
[M+CH3COO]-	560.10861	226.2
[M+Na-2H]-	522.06943	213.9
[M]+	501.09421	227.8
[M]-	501.09531	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.10204

217.5

[M+Na]+

524.08398

226.0

[M-H]-

500.08748

228.0

[M+NH4]+

519.12858

229.2

[M+K]+

540.05792

219.2

[M+H-H2O]+

484.09202

211.6

[M+HCOO]-

546.09296

226.6

[M+CH3COO]-

560.10861

226.2

[M+Na-2H]-

522.06943

213.9

[M]+

501.09421

227.8

[M]-

501.09531

227.8

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

Chembl247357

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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