CID 20264

(sec-butylidenedithio)diacetic acid

Structural Information

Molecular Formula

C₈H₁₄O₄S₂

SMILES

CCC(C)(SCC(=O)O)SCC(=O)O

InChI

InChI=1S/C8H14O4S2/c1-3-8(2,13-4-6(9)10)14-5-7(11)12/h3-5H2,1-2H3,(H,9,10)(H,11,12)

InChIKey

WJUAJNWYBNSKAO-UHFFFAOYSA-N

Compound name

2-[2-(carboxymethylsulfanyl)butan-2-ylsulfanyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 238.03336 Da
Monoisotopic Mass: 2.0
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]+	239.040636	151.7
[M+Na]+	261.022578	156.4
[M-H]-	237.026084	148.3
[M+NH4]+	256.067183	167.9
[M+K]+	276.996518	152.8
[M+H-H2O]+	221.030620	146.5
[M+HCOO]-	283.031561	158.1
[M+CH3COO]-	297.047211	184.8
[M+Na-2H]-	259.008026	150.2
[M]+	238.03281142	155.0
[M]-	238.03390858	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe