PubChemLite - Chembl395884 (C21H24ClN3O3S)

Structural Information

Molecular Formula

SMILES

CC(CN(C)CC1=CC2=C(S1)N(C=C(C2=O)C(=O)NCC3=CC=C(C=C3)Cl)C)O

InChI

InChI=1S/C21H24ClN3O3S/c1-13(26)10-24(2)11-16-8-17-19(27)18(12-25(3)21(17)29-16)20(28)23-9-14-4-6-15(22)7-5-14/h4-8,12-13,26H,9-11H2,1-3H3,(H,23,28)

InChIKey

SHTWNFWCUXHAJL-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[[2-hydroxypropyl(methyl)amino]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]+	434.12996	201.8
[M+Na]+	456.11190	210.2
[M-H]-	432.11540	209.1
[M+NH4]+	451.15650	214.3
[M+K]+	472.08584	204.3
[M+H-H2O]+	416.11994	194.6
[M+HCOO]-	478.12088	214.7
[M+CH3COO]-	492.13653	232.4
[M+Na-2H]-	454.09735	199.8
[M]+	433.12213	211.2
[M]-	433.12323	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.12996

201.8

[M+Na]+

456.11190

210.2

[M-H]-

432.11540

209.1

[M+NH4]+

451.15650

214.3

[M+K]+

472.08584

204.3

[M+H-H2O]+

416.11994

194.6

[M+HCOO]-

478.12088

214.7

[M+CH3COO]-

492.13653

232.4

[M+Na-2H]-

454.09735

199.8

[M]+

433.12213

211.2

[M]-

433.12323

211.2

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

Chembl395884

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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