PubChemLite - Piperazine, 1,1'-dithiobis[4-[(4-chlorophenyl)phenylmethyl]- (C34H36Cl2N4S2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)SSN4CCN(CC4)C(C5=CC=CC=C5)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C34H36Cl2N4S2/c35-31-15-11-29(12-16-31)33(27-7-3-1-4-8-27)37-19-23-39(24-20-37)41-42-40-25-21-38(22-26-40)34(28-9-5-2-6-10-28)30-13-17-32(36)18-14-30/h1-18,33-34H,19-26H2

InChIKey

JVVREVIVSBIXNZ-UHFFFAOYSA-N

Compound name

1-[(4-chlorophenyl)-phenylmethyl]-4-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]disulfanyl]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]+	635.18312	230.8
[M+Na]+	657.16506	232.3
[M-H]-	633.16856	238.6
[M+NH4]+	652.20966	227.4
[M+K]+	673.13900	221.7
[M+H-H2O]+	617.17310	217.0
[M+HCOO]-	679.17404	220.0
[M+CH3COO]-	693.18969	232.0
[M+Na-2H]-	655.15051	225.7
[M]+	634.17529	227.0
[M]-	634.17639	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.18312

230.8

[M+Na]+

657.16506

232.3

[M-H]-

633.16856

238.6

[M+NH4]+

652.20966

227.4

[M+K]+

673.13900

221.7

[M+H-H2O]+

617.17310

217.0

[M+HCOO]-

679.17404

220.0

[M+CH3COO]-

693.18969

232.0

[M+Na-2H]-

655.15051

225.7

[M]+

634.17529

227.0

[M]-

634.17639

227.0

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

Piperazine, 1,1'-dithiobis[4-[(4-chlorophenyl)phenylmethyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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