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: 31
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]+	163.04234	134.9
[M+Na]+	185.02428	143.1
[M+NH4]+	180.06888	141.6
[M+K]+	200.99822	137.5
[M-H]-	161.02778	132.6
[M+Na-2H]-	183.00973	136.0
[M]+	162.03451	135.5
[M]-	162.03561	135.5

Literature stripe

literature stripe

Patent stripe

patents stripe