CID 3079928

3-(hexylthio)-2-methylpropanoic acid ammonium salt

Structural Information

Molecular Formula

C₁₀H₂₀O₂S

SMILES

CCCCCCSCC(C)C(=O)O

InChI

InChI=1S/C10H20O2S/c1-3-4-5-6-7-13-8-9(2)10(11)12/h9H,3-8H2,1-2H3,(H,11,12)

InChIKey

LOSXGFFFIGFRSX-UHFFFAOYSA-N

Compound name

3-hexylsulfanyl-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 204.11841 Da
Monoisotopic Mass: 3.3
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]+	205.12569	149.1
[M+Na]+	227.10763	153.8
[M-H]-	203.11113	147.4
[M+NH4]+	222.15223	168.0
[M+K]+	243.08157	151.8
[M+H-H2O]+	187.11567	143.7
[M+HCOO]-	249.11661	163.2
[M+CH3COO]-	263.13226	185.1
[M+Na-2H]-	225.09308	147.8
[M]+	204.11786	152.9
[M]-	204.11896	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe