CID 105828

Propanoic acid, 3-(hexylthio)-, methyl ester

Structural Information

Molecular Formula

C₁₀H₂₀O₂S

SMILES

CCCCCCSCCC(=O)OC

InChI

InChI=1S/C10H20O2S/c1-3-4-5-6-8-13-9-7-10(11)12-2/h3-9H2,1-2H3

InChIKey

WPTNLVDNPQJRAQ-UHFFFAOYSA-N

Compound name

methyl 3-hexylsulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 204.11841 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]+	205.12569	148.4
[M+Na]+	227.10763	154.0
[M-H]-	203.11113	148.2
[M+NH4]+	222.15223	168.2
[M+K]+	243.08157	152.4
[M+H-H2O]+	187.11567	142.8
[M+HCOO]-	249.11661	165.1
[M+CH3COO]-	263.13226	186.3
[M+Na-2H]-	225.09308	148.7
[M]+	204.11786	154.7
[M]-	204.11896	154.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe