PubChemLite - 23977-57-3 (C31H33Cl2N3OS)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C(=O)C2(CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl)C6=CC(=CC=C6)Cl

InChI

InChI=1S/C31H33Cl2N3OS/c32-24-8-5-7-23(21-24)31(30(37)35-16-3-4-17-35)13-19-34(20-14-31)15-6-18-36-26-9-1-2-10-28(26)38-29-12-11-25(33)22-27(29)36/h1-2,5,7-12,21-22H,3-4,6,13-20H2

InChIKey

PBSLYZIOJOQRPI-UHFFFAOYSA-N

Compound name

[1-[3-(2-chlorophenothiazin-10-yl)propyl]-4-(3-chlorophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone

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]+	566.17938	232.8
[M+Na]+	588.16132	237.6
[M-H]-	564.16482	239.7
[M+NH4]+	583.20592	239.5
[M+K]+	604.13526	228.3
[M+H-H2O]+	548.16936	220.0
[M+HCOO]-	610.17030	227.1
[M+CH3COO]-	624.18595	236.4
[M+Na-2H]-	586.14677	226.9
[M]+	565.17155	232.0
[M]-	565.17265	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.17938

232.8

[M+Na]+

588.16132

237.6

[M-H]-

564.16482

239.7

[M+NH4]+

583.20592

239.5

[M+K]+

604.13526

228.3

[M+H-H2O]+

548.16936

220.0

[M+HCOO]-

610.17030

227.1

[M+CH3COO]-

624.18595

236.4

[M+Na-2H]-

586.14677

226.9

[M]+

565.17155

232.0

[M]-

565.17265

232.0

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

23977-57-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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