CID 76196

4,4'-dithiodibutyric acid

Structural Information

Molecular Formula

C₈H₁₄O₄S₂

SMILES

C(CC(=O)O)CSSCCCC(=O)O

InChI

InChI=1S/C8H14O4S2/c9-7(10)3-1-5-13-14-6-2-4-8(11)12/h1-6H2,(H,9,10)(H,11,12)

InChIKey

YYSCJLLOWOUSHH-UHFFFAOYSA-N

Compound name

4-(3-carboxypropyldisulfanyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 5
References: 2936
Patents: 238.03336 Da
Monoisotopic Mass: 0.6
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]+	239.04064	152.0
[M+Na]+	261.02258	157.9
[M+NH4]+	256.06718	157.6
[M+K]+	276.99652	151.0
[M-H]-	237.02608	148.8
[M+Na-2H]-	259.00803	150.8
[M]+	238.03281	152.3
[M]-	238.03391	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe