CID 537754

3-mercaptohexyl butyrate

Structural Information

Molecular Formula

C₁₀H₂₀O₂S

SMILES

CCCC(CCOC(=O)CCC)S

InChI

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

InChIKey

TZNJKOLXWHXDAF-UHFFFAOYSA-N

Compound name

3-sulfanylhexyl butanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 1353
Patents: 204.11841 Da
Monoisotopic Mass: 2.9
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	149.2
[M+Na]+	227.10763	157.7
[M+NH4]+	222.15223	156.6
[M+K]+	243.08157	150.4
[M-H]-	203.11113	148.2
[M+Na-2H]-	225.09308	150.6
[M]+	204.11786	150.4
[M]-	204.11896	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe