PubChemLite - Sag1.3 (C28H28ClN3OS)

Structural Information

Molecular Formula

SMILES

CNC1CCC(CC1)N(CC2=CC(=CC=C2)C3=CC=NC=C3)C(=O)C4=C(C5=CC=CC=C5S4)Cl

InChI

InChI=1S/C28H28ClN3OS/c1-30-22-9-11-23(12-10-22)32(28(33)27-26(29)24-7-2-3-8-25(24)34-27)18-19-5-4-6-21(17-19)20-13-15-31-16-14-20/h2-8,13-17,22-23,30H,9-12,18H2,1H3

InChIKey

VFSUUTYAEQOIMW-UHFFFAOYSA-N

Compound name

3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-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]+	490.17143	216.7
[M+Na]+	512.15337	222.0
[M-H]-	488.15687	229.1
[M+NH4]+	507.19797	226.1
[M+K]+	528.12731	214.1
[M+H-H2O]+	472.16141	206.3
[M+HCOO]-	534.16235	227.7
[M+CH3COO]-	548.17800	224.2
[M+Na-2H]-	510.13882	214.9
[M]+	489.16360	219.1
[M]-	489.16470	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.17143

216.7

[M+Na]+

512.15337

222.0

[M-H]-

488.15687

229.1

[M+NH4]+

507.19797

226.1

[M+K]+

528.12731

214.1

[M+H-H2O]+

472.16141

206.3

[M+HCOO]-

534.16235

227.7

[M+CH3COO]-

548.17800

224.2

[M+Na-2H]-

510.13882

214.9

[M]+

489.16360

219.1

[M]-

489.16470

219.1

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

Sag1.3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe