CID 22266652

5-methylthio-2-oxopentanoic acid

Structural Information

Molecular Formula

C₆H₁₀O₃S

SMILES

CSCCCC(=O)C(=O)O

InChI

InChI=1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)

InChIKey

MPJMAJLPWRBNBU-UHFFFAOYSA-N

Compound name

5-methylsulfanyl-2-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 27
Patents: 162.03506 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]+	163.042336	133.2
[M+Na]+	185.024278	139.7
[M-H]-	161.027784	132.2
[M+NH4]+	180.068883	153.5
[M+K]+	200.998218	138.5
[M+H-H2O]+	145.032320	128.4
[M+HCOO]-	207.033261	148.9
[M+CH3COO]-	221.048911	174.2
[M+Na-2H]-	183.009726	133.9
[M]+	162.03451142	136.2
[M]-	162.03560858	136.2

Literature stripe

literature stripe

Patent stripe

patents stripe