PubChemLite - 3,5-bis((2-(((dodecylthio)carbonothioyl)thio)propanoyl)oxy)benzoic acid (C39H62O6S6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCSC(=S)SC(C)C(=O)OC1=CC(=CC(=C1)C(=O)O)OC(=O)C(C)SC(=S)SCCCCCCCCCCCC

InChI

InChI=1S/C39H62O6S6/c1-5-7-9-11-13-15-17-19-21-23-25-48-38(46)50-30(3)36(42)44-33-27-32(35(40)41)28-34(29-33)45-37(43)31(4)51-39(47)49-26-24-22-20-18-16-14-12-10-8-6-2/h27-31H,5-26H2,1-4H3,(H,40,41)

InChIKey

GOLRGLNMILBFFI-UHFFFAOYSA-N

Compound name

3,5-bis(2-dodecylsulfanylcarbothioylsulfanylpropanoyloxy)benzoic acid

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]+	819.29433	276.8
[M+Na]+	841.27627	298.0
[M-H]-	817.27977	281.1
[M+NH4]+	836.32087	304.5
[M+K]+	857.25021	249.8
[M+H-H2O]+	801.28431	266.2
[M+HCOO]-	863.28525	294.5
[M+CH3COO]-	877.30090	278.4
[M+Na-2H]-	839.26172	272.1
[M]+	818.28650	306.8
[M]-	818.28760	306.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

819.29433

276.8

[M+Na]+

841.27627

298.0

[M-H]-

817.27977

281.1

[M+NH4]+

836.32087

304.5

[M+K]+

857.25021

249.8

[M+H-H2O]+

801.28431

266.2

[M+HCOO]-

863.28525

294.5

[M+CH3COO]-

877.30090

278.4

[M+Na-2H]-

839.26172

272.1

[M]+

818.28650

306.8

[M]-

818.28760

306.8

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

3,5-bis((2-(((dodecylthio)carbonothioyl)thio)propanoyl)oxy)benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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