CID 9964407

Hexyl 3-sulfanylbutanoate

Structural Information

Molecular Formula

C₁₀H₂₀O₂S

SMILES

CCCCCCOC(=O)CC(C)S

InChI

InChI=1S/C10H20O2S/c1-3-4-5-6-7-12-10(11)8-9(2)13/h9,13H,3-8H2,1-2H3

InChIKey

HDYQKQAKXIPCAP-UHFFFAOYSA-N

Compound name

hexyl 3-sulfanylbutanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 59
Patents: 204.11841 Da
Monoisotopic Mass: 3.1
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	148.8
[M+Na]+	227.10763	154.1
[M-H]-	203.11113	148.7
[M+NH4]+	222.15223	168.5
[M+K]+	243.08157	153.0
[M+H-H2O]+	187.11567	143.3
[M+HCOO]-	249.11661	164.4
[M+CH3COO]-	263.13226	187.1
[M+Na-2H]-	225.09308	148.0
[M]+	204.11786	154.5
[M]-	204.11896	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe