PubChemLite - 8-((4-bis(4-fluorophenyl)methylpiperazin-1-yl)butyl)oxythiochroman oxalate (C30H34F2N2OS)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C(=CC=C2)OCCCCN3CCN(CC3)C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)SC1

InChI

InChI=1S/C30H34F2N2OS/c31-26-12-8-23(9-13-26)29(24-10-14-27(32)15-11-24)34-19-17-33(18-20-34)16-1-2-21-35-28-7-3-5-25-6-4-22-36-30(25)28/h3,5,7-15,29H,1-2,4,6,16-22H2

InChIKey

CTMCVPRQVOYRRN-UHFFFAOYSA-N

Compound name

1-[bis(4-fluorophenyl)methyl]-4-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]piperazine

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]+	509.24328	222.5
[M+Na]+	531.22522	224.3
[M-H]-	507.22872	227.2
[M+NH4]+	526.26982	226.2
[M+K]+	547.19916	215.2
[M+H-H2O]+	491.23326	207.2
[M+HCOO]-	553.23420	226.0
[M+CH3COO]-	567.24985	225.9
[M+Na-2H]-	529.21067	217.9
[M]+	508.23545	216.6
[M]-	508.23655	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.24328

222.5

[M+Na]+

531.22522

224.3

[M-H]-

507.22872

227.2

[M+NH4]+

526.26982

226.2

[M+K]+

547.19916

215.2

[M+H-H2O]+

491.23326

207.2

[M+HCOO]-

553.23420

226.0

[M+CH3COO]-

567.24985

225.9

[M+Na-2H]-

529.21067

217.9

[M]+

508.23545

216.6

[M]-

508.23655

216.6

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

8-((4-bis(4-fluorophenyl)methylpiperazin-1-yl)butyl)oxythiochroman oxalate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe