CID 8096

3,3'-thiodipropionic acid

Structural Information

Molecular Formula

C₆H₁₀O₄S

SMILES

C(CSCCC(=O)O)C(=O)O

InChI

InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)

InChIKey

ODJQKYXPKWQWNK-UHFFFAOYSA-N

Compound name

3-(2-carboxyethylsulfanyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 40
References: 45868
Patents: 178.02998 Da
Monoisotopic Mass: -0.1
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]+	179.03726	136.7
[M+Na]+	201.01920	142.7
[M-H]-	177.02270	134.1
[M+NH4]+	196.06380	155.5
[M+K]+	216.99314	140.9
[M+H-H2O]+	161.02724	131.8
[M+HCOO]-	223.02818	151.2
[M+CH3COO]-	237.04383	173.6
[M+Na-2H]-	199.00465	137.1
[M]+	178.02943	139.3
[M]-	178.03053	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe