CID 24883456

2-(2-methylthioethyl)malic acid

Structural Information

Molecular Formula

C₇H₁₂O₅S

SMILES

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

InChI

InChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)

InChIKey

FZNWJRXTACKOPU-UHFFFAOYSA-N

Compound name

2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 351
Patents: 208.04054 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]+	209.047816	144.5
[M+Na]+	231.029758	149.7
[M-H]-	207.033264	140.4
[M+NH4]+	226.074363	161.3
[M+K]+	247.003698	147.8
[M+H-H2O]+	191.037800	140.0
[M+HCOO]-	253.038741	155.9
[M+CH3COO]-	267.054391	176.6
[M+Na-2H]-	229.015206	145.0
[M]+	208.03999142	146.5
[M]-	208.04108858	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe