PubChemLite - Chembl89751 (C23H28Cl2N2OS)

Structural Information

Molecular Formula

SMILES

CNC[C@@H](CCN1CCC2(CC1)CS(=O)C3=CC=CC=C23)C4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C23H28Cl2N2OS/c1-26-15-18(17-6-7-20(24)21(25)14-17)8-11-27-12-9-23(10-13-27)16-29(28)22-5-3-2-4-19(22)23/h2-7,14,18,26H,8-13,15-16H2,1H3/t18-,29?/m1/s1

InChIKey

SGEMGJOQCPSDQL-QHSQBYJISA-N

Compound name

(2S)-2-(3,4-dichlorophenyl)-N-methyl-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butan-1-amine

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]+	451.13722	204.5
[M+Na]+	473.11916	211.4
[M-H]-	449.12266	211.0
[M+NH4]+	468.16376	219.0
[M+K]+	489.09310	202.9
[M+H-H2O]+	433.12720	197.2
[M+HCOO]-	495.12814	206.7
[M+CH3COO]-	509.14379	212.1
[M+Na-2H]-	471.10461	201.8
[M]+	450.12939	206.7
[M]-	450.13049	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.13722

204.5

[M+Na]+

473.11916

211.4

[M-H]-

449.12266

211.0

[M+NH4]+

468.16376

219.0

[M+K]+

489.09310

202.9

[M+H-H2O]+

433.12720

197.2

[M+HCOO]-

495.12814

206.7

[M+CH3COO]-

509.14379

212.1

[M+Na-2H]-

471.10461

201.8

[M]+

450.12939

206.7

[M]-

450.13049

206.7

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

Chembl89751

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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