PubChemLite - Akos024434249 (C35H30S3)

Structural Information

Molecular Formula

SMILES

CC(CSC1=CC2=CC=CC=C2C=C1)(CSC3=CC4=CC=CC=C4C=C3)CSC5=CC6=CC=CC=C6C=C5

InChI

InChI=1S/C35H30S3/c1-35(23-36-32-17-14-26-8-2-5-11-29(26)20-32,24-37-33-18-15-27-9-3-6-12-30(27)21-33)25-38-34-19-16-28-10-4-7-13-31(28)22-34/h2-22H,23-25H2,1H3

InChIKey

VPBAHDZJIJZXAW-UHFFFAOYSA-N

Compound name

2-[2-methyl-3-naphthalen-2-ylsulfanyl-2-(naphthalen-2-ylsulfanylmethyl)propyl]sulfanylnaphthalene

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]+	547.15822	223.5
[M+Na]+	569.14016	230.9
[M-H]-	545.14366	231.4
[M+NH4]+	564.18476	231.6
[M+K]+	585.11410	219.4
[M+H-H2O]+	529.14820	213.9
[M+HCOO]-	591.14914	226.6
[M+CH3COO]-	605.16479	229.0
[M+Na-2H]-	567.12561	229.7
[M]+	546.15039	227.1
[M]-	546.15149	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.15822

223.5

[M+Na]+

569.14016

230.9

[M-H]-

545.14366

231.4

[M+NH4]+

564.18476

231.6

[M+K]+

585.11410

219.4

[M+H-H2O]+

529.14820

213.9

[M+HCOO]-

591.14914

226.6

[M+CH3COO]-

605.16479

229.0

[M+Na-2H]-

567.12561

229.7

[M]+

546.15039

227.1

[M]-

546.15149

227.1

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

Akos024434249

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe