CID 31174

2,2'-dithiobishexanoic acid

Structural Information

Molecular Formula

C₁₂H₂₂O₄S₂

SMILES

CCCCC(C(=O)O)SSC(CCCC)C(=O)O

InChI

InChI=1S/C12H22O4S2/c1-3-5-7-9(11(13)14)17-18-10(12(15)16)8-6-4-2/h9-10H,3-8H2,1-2H3,(H,13,14)(H,15,16)

InChIKey

MWPDZNLNSAHLMK-UHFFFAOYSA-N

Compound name

2-(1-carboxypentyldisulfanyl)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 16
Patents: 294.09595 Da
Monoisotopic Mass: 3.8
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]+	295.103226	167.7
[M+Na]+	317.085168	169.7
[M-H]-	293.088674	163.4
[M+NH4]+	312.129773	181.4
[M+K]+	333.059108	165.9
[M+H-H2O]+	277.093210	161.4
[M+HCOO]-	339.094151	172.1
[M+CH3COO]-	353.109801	197.9
[M+Na-2H]-	315.070616	161.7
[M]+	294.09540142	171.7
[M]-	294.09649858	171.7

Literature stripe

literature stripe

Patent stripe

patents stripe