CID 82160

Dihexyl sodium sulfosuccinate

Structural Information

Molecular Formula

C₁₆H₃₀O₇S

SMILES

CCCCCCOC(=O)CC(C(=O)OCCCCCC)S(=O)(=O)O

InChI

InChI=1S/C16H30O7S/c1-3-5-7-9-11-22-15(17)13-14(24(19,20)21)16(18)23-12-10-8-6-4-2/h14H,3-13H2,1-2H3,(H,19,20,21)

InChIKey

SOSQXPIKTBUEKF-UHFFFAOYSA-N

Compound name

1,4-dihexoxy-1,4-dioxobutane-2-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 26
References: 4102
Patents: 366.17123 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

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]+	367.17851	187.2
[M+Na]+	389.16045	190.7
[M+NH4]+	384.20505	201.4
[M+K]+	405.13439	187.0
[M-H]-	365.16395	180.9
[M+Na-2H]-	387.14590	183.8
[M]+	366.17068	185.6
[M]-	366.17178	185.6

Literature stripe

literature stripe

Patent stripe

patents stripe