CID 44237170

2-oxo-9-methylthiononanoic acid

Structural Information

Molecular Formula

C₁₀H₁₈O₃S

SMILES

CSCCCCCCCC(=O)C(=O)O

InChI

InChI=1S/C10H18O3S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h2-8H2,1H3,(H,12,13)

InChIKey

MJGXIOUQXYXGLP-UHFFFAOYSA-N

Compound name

9-methylsulfanyl-2-oxononanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1
Patents: 218.09767 Da
Monoisotopic Mass: 2.4
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]+	219.10495	151.1
[M+Na]+	241.08689	155.9
[M-H]-	217.09039	149.3
[M+NH4]+	236.13149	169.1
[M+K]+	257.06083	153.7
[M+H-H2O]+	201.09493	145.5
[M+HCOO]-	263.09587	165.6
[M+CH3COO]-	277.11152	186.2
[M+Na-2H]-	239.07234	149.8
[M]+	218.09712	155.6
[M]-	218.09822	155.6

Literature stripe

literature stripe

Patent stripe

patents stripe