CID 18601

4265-57-0

Structural Information

Molecular Formula

C₇H₁₂O₄S₂

SMILES

C(CSCSCCC(=O)O)C(=O)O

InChI

InChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)

InChIKey

KAHUZKHNNDOJNT-UHFFFAOYSA-N

Compound name

3-(2-carboxyethylsulfanylmethylsulfanyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 107
Patents: 224.0177 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]+	225.02498	146.4
[M+Na]+	247.00692	151.3
[M-H]-	223.01042	143.1
[M+NH4]+	242.05152	163.1
[M+K]+	262.98086	147.5
[M+H-H2O]+	207.01496	140.9
[M+HCOO]-	269.01590	154.5
[M+CH3COO]-	283.03155	181.6
[M+Na-2H]-	244.99237	144.4
[M]+	224.01715	149.8
[M]-	224.01825	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe