CID 25203497

3-(2'-methylthio)ethylmalic acid

Structural Information

Molecular Formula

C₇H₁₂O₅S

SMILES

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

InChI

InChI=1S/C7H12O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)

InChIKey

UZRMQJKPFRLIDG-UHFFFAOYSA-N

Compound name

2-hydroxy-3-(2-methylsulfanylethyl)butanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2
Patents: 208.04054 Da
Monoisotopic Mass: -0.3
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	144.6
[M+Na]+	231.029758	148.9
[M-H]-	207.033264	140.3
[M+NH4]+	226.074363	161.1
[M+K]+	247.003698	147.6
[M+H-H2O]+	191.037800	139.6
[M+HCOO]-	253.038741	155.4
[M+CH3COO]-	267.054391	178.3
[M+Na-2H]-	229.015206	141.8
[M]+	208.03999142	145.8
[M]-	208.04108858	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe