PubChemLite - Chembl195916 (C24H30ClN3O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H30ClN3O3S/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,3-6,11-13,15H2,1-2H3,(H,26,31)

InChIKey

MWEOQVUEFLSQKE-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-7-[2-(diethylamino)ethyl]-2-(3-hydroxypropyl)-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]+	476.17693	215.0
[M+Na]+	498.15887	222.3
[M-H]-	474.16237	221.5
[M+NH4]+	493.20347	225.8
[M+K]+	514.13281	215.2
[M+H-H2O]+	458.16691	206.9
[M+HCOO]-	520.16785	227.8
[M+CH3COO]-	534.18350	240.0
[M+Na-2H]-	496.14432	212.5
[M]+	475.16910	225.7
[M]-	475.17020	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.17693

215.0

[M+Na]+

498.15887

222.3

[M-H]-

474.16237

221.5

[M+NH4]+

493.20347

225.8

[M+K]+

514.13281

215.2

[M+H-H2O]+

458.16691

206.9

[M+HCOO]-

520.16785

227.8

[M+CH3COO]-

534.18350

240.0

[M+Na-2H]-

496.14432

212.5

[M]+

475.16910

225.7

[M]-

475.17020

225.7

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

Chembl195916

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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