PubChemLite - Hexakis(benzylthio)benzene (C48H42S6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CSC2=C(C(=C(C(=C2SCC3=CC=CC=C3)SCC4=CC=CC=C4)SCC5=CC=CC=C5)SCC6=CC=CC=C6)SCC7=CC=CC=C7

InChI

InChI=1S/C48H42S6/c1-7-19-37(20-8-1)31-49-43-44(50-32-38-21-9-2-10-22-38)46(52-34-40-25-13-4-14-26-40)48(54-36-42-29-17-6-18-30-42)47(53-35-41-27-15-5-16-28-41)45(43)51-33-39-23-11-3-12-24-39/h1-30H,31-36H2

InChIKey

GXJBMANBXLNSJX-UHFFFAOYSA-N

Compound name

1,2,3,4,5,6-hexakis(benzylsulfanyl)benzene

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]+	811.16838	267.1
[M+Na]+	833.15032	272.2
[M-H]-	809.15382	274.3
[M+NH4]+	828.19492	262.5
[M+K]+	849.12426	253.3
[M+H-H2O]+	793.15836	257.4
[M+HCOO]-	855.15930	259.4
[M+CH3COO]-	869.17495	265.0
[M+Na-2H]-	831.13577	270.6
[M]+	810.16055	258.4
[M]-	810.16165	258.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

811.16838

267.1

[M+Na]+

833.15032

272.2

[M-H]-

809.15382

274.3

[M+NH4]+

828.19492

262.5

[M+K]+

849.12426

253.3

[M+H-H2O]+

793.15836

257.4

[M+HCOO]-

855.15930

259.4

[M+CH3COO]-

869.17495

265.0

[M+Na-2H]-

831.13577

270.6

[M]+

810.16055

258.4

[M]-

810.16165

258.4

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

Hexakis(benzylthio)benzene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe