CID 93814

2-mercaptoethyl octanoate

Structural Information

Molecular Formula

C₁₀H₂₀O₂S

SMILES

CCCCCCCC(=O)OCCS

InChI

InChI=1S/C10H20O2S/c1-2-3-4-5-6-7-10(11)12-8-9-13/h13H,2-9H2,1H3

InChIKey

BHWWTWCFLZECFZ-UHFFFAOYSA-N

Compound name

2-sulfanylethyl octanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 560
Patents: 204.11841 Da
Monoisotopic Mass: 3.4
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]+	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