CID 22266653

2-oxo-6-methylthiohexanoic acid

Structural Information

Molecular Formula

C₇H₁₂O₃S

SMILES

CSCCCCC(=O)C(=O)O

InChI

InChI=1S/C7H12O3S/c1-11-5-3-2-4-6(8)7(9)10/h2-5H2,1H3,(H,9,10)

InChIKey

GRUGZHAOXOPASC-UHFFFAOYSA-N

Compound name

6-methylsulfanyl-2-oxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 29
Patents: 176.05072 Da
Monoisotopic Mass: 1.0
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]+	177.05800	137.7
[M+Na]+	199.03994	143.8
[M-H]-	175.04344	136.5
[M+NH4]+	194.08454	157.4
[M+K]+	215.01388	142.3
[M+H-H2O]+	159.04798	132.7
[M+HCOO]-	221.04892	153.1
[M+CH3COO]-	235.06457	177.2
[M+Na-2H]-	197.02539	137.9
[M]+	176.05017	141.1
[M]-	176.05127	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe