CID 10933035

19343-85-2

Structural Information

Molecular Formula

C₇H₁₀O₆S

SMILES

C(CSC(CC(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C7H10O6S/c8-5(9)1-2-14-4(7(12)13)3-6(10)11/h4H,1-3H2,(H,8,9)(H,10,11)(H,12,13)

InChIKey

NBQUSFCQEVKHCT-UHFFFAOYSA-N

Compound name

2-(2-carboxyethylsulfanyl)butanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 222.0198 Da
Monoisotopic Mass: -0.5
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]+	223.02708	145.9
[M+Na]+	245.00902	150.3
[M-H]-	221.01252	141.6
[M+NH4]+	240.05362	161.6
[M+K]+	260.98296	148.9
[M+H-H2O]+	205.01706	140.8
[M+HCOO]-	267.01800	157.1
[M+CH3COO]-	281.03365	179.6
[M+Na-2H]-	242.99447	143.4
[M]+	222.01925	147.8
[M]-	222.02035	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe