CID 24883455

2-(3-methylthiopropyl)malic acid

Structural Information

Molecular Formula

C₈H₁₄O₅S

SMILES

CSCCCC(CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)

InChIKey

WLOKFRZXOVZGIN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 69
Patents: 222.0562 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]+	223.06348	150.0
[M+Na]+	245.04542	155.4
[M+NH4]+	240.09002	154.3
[M+K]+	261.01936	152.3
[M-H]-	221.04892	144.8
[M+Na-2H]-	243.03087	148.5
[M]+	222.05565	149.2
[M]-	222.05675	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe