CID 310815

(ethylenedithio)diacetic acid

Structural Information

Molecular Formula

C₆H₁₀O₄S₂

SMILES

C(CSCC(=O)O)SCC(=O)O

InChI

InChI=1S/C6H10O4S2/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)

InChIKey

CCQMORVULNZXIA-UHFFFAOYSA-N

Compound name

2-[2-(carboxymethylsulfanyl)ethylsulfanyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 983
Patents: 210.00204 Da
Monoisotopic Mass: 0.7
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]+	211.009316	142.3
[M+Na]+	232.991258	147.5
[M-H]-	208.994764	139.1
[M+NH4]+	228.035863	159.5
[M+K]+	248.965198	144.0
[M+H-H2O]+	192.999300	136.9
[M+HCOO]-	255.000241	150.6
[M+CH3COO]-	269.015891	178.6
[M+Na-2H]-	230.976706	140.7
[M]+	210.00149142	145.3
[M]-	210.00258858	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe