PubChemLite - 161364-79-0 (C31H33F2N3O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1OCC2N(CCS2)C(=O)CC(=O)N3CCN(CC3)C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F

InChI

InChI=1S/C31H33F2N3O4S/c1-39-26-4-2-3-5-27(26)40-21-30-36(18-19-41-30)29(38)20-28(37)34-14-16-35(17-15-34)31(22-6-10-24(32)11-7-22)23-8-12-25(33)13-9-23/h2-13,30-31H,14-21H2,1H3

InChIKey

DWNIUJLSEZPCRP-UHFFFAOYSA-N

Compound name

1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propane-1,3-dione

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]+	582.22328	236.9
[M+Na]+	604.20522	238.1
[M-H]-	580.20872	244.1
[M+NH4]+	599.24982	236.7
[M+K]+	620.17916	231.6
[M+H-H2O]+	564.21326	222.4
[M+HCOO]-	626.21420	240.2
[M+CH3COO]-	640.22985	239.7
[M+Na-2H]-	602.19067	226.7
[M]+	581.21545	233.7
[M]-	581.21655	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.22328

236.9

[M+Na]+

604.20522

238.1

[M-H]-

580.20872

244.1

[M+NH4]+

599.24982

236.7

[M+K]+

620.17916

231.6

[M+H-H2O]+

564.21326

222.4

[M+HCOO]-

626.21420

240.2

[M+CH3COO]-

640.22985

239.7

[M+Na-2H]-

602.19067

226.7

[M]+

581.21545

233.7

[M]-

581.21655

233.7

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

161364-79-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe