CID 107352

Thiodisuccinic acid

Structural Information

Molecular Formula

C₈H₁₀O₈S

SMILES

C(C(C(=O)O)SC(CC(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C8H10O8S/c9-5(10)1-3(7(13)14)17-4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)

InChIKey

SASYRHXVHLPMQD-UHFFFAOYSA-N

Compound name

2-(1,2-dicarboxyethylsulfanyl)butanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 396
Patents: 266.00964 Da
Monoisotopic Mass: -0.9
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]+	267.01692	153.6
[M+Na]+	288.99886	156.3
[M-H]-	265.00236	147.6
[M+NH4]+	284.04346	166.2
[M+K]+	304.97280	155.7
[M+H-H2O]+	249.00690	148.2
[M+HCOO]-	311.00784	161.6
[M+CH3COO]-	325.02349	186.2
[M+Na-2H]-	286.98431	148.6
[M]+	266.00909	155.0
[M]-	266.01019	155.0

Literature stripe

literature stripe

Patent stripe

patents stripe