Tetrakis(tert-dodecylthio)-p-benzoquinone (C54H100O2S4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(C)(C)SC1=C(C(=O)C(=C(C1=O)SC(C)(C)CCCCCCCCC)SC(C)(C)CCCCCCCCC)SC(C)(C)CCCCCCCCC

InChI

InChI=1S/C54H100O2S4/c1-13-17-21-25-29-33-37-41-51(5,6)57-47-45(55)49(59-53(9,10)43-39-35-31-27-23-19-15-3)50(60-54(11,12)44-40-36-32-28-24-20-16-4)46(56)48(47)58-52(7,8)42-38-34-30-26-22-18-14-2/h13-44H2,1-12H3

InChIKey

YCHIUOKVRFFMMP-UHFFFAOYSA-N

Compound name

2,3,5,6-tetrakis(2-methylundecan-2-ylsulfanyl)cyclohexa-2,5-diene-1,4-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]+	909.667916	314.8
[M+Na]+	931.649858	309.2
[M-H]-	907.653364	290.2
[M+NH4]+	926.694463	314.7
[M+K]+	947.623798	324.8
[M+H-H2O]+	891.657900	305.5
[M+HCOO]-	953.658841	321.9
[M+CH3COO]-	967.674491	314.1
[M+Na-2H]-	929.635306	291.4
[M]+	908.66009142	324.9
[M]-	908.66118858	324.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

909.667916

314.8

[M+Na]+

931.649858

309.2

[M-H]-

907.653364

290.2

[M+NH4]+

926.694463

314.7

[M+K]+

947.623798

324.8

[M+H-H2O]+

891.657900

305.5

[M+HCOO]-

953.658841

321.9

[M+CH3COO]-

967.674491

314.1

[M+Na-2H]-

929.635306

291.4

[M]+

908.66009142

324.9

[M]-

908.66118858

324.9

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

Tetrakis(tert-dodecylthio)-p-benzoquinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe