CID 44237296

2-oxo-10-methylthiodecanoic acid

Structural Information

Molecular Formula

C₁₁H₂₀O₃S

SMILES

CSCCCCCCCCC(=O)C(=O)O

InChI

InChI=1S/C11H20O3S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h2-9H2,1H3,(H,13,14)

InChIKey

IEZWLIJBCDCGEU-UHFFFAOYSA-N

Compound name

10-methylsulfanyl-2-oxodecanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 9
Patents: 232.11331 Da
Monoisotopic Mass: 3.0
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]+	233.12059	155.5
[M+Na]+	255.10253	159.9
[M-H]-	231.10603	153.5
[M+NH4]+	250.14713	173.0
[M+K]+	271.07647	157.4
[M+H-H2O]+	215.11057	149.7
[M+HCOO]-	277.11151	169.7
[M+CH3COO]-	291.12716	189.1
[M+Na-2H]-	253.08798	153.8
[M]+	232.11276	160.4
[M]-	232.11386	160.4

Literature stripe

literature stripe

Patent stripe

patents stripe